WUWWDNWDODGALA-UHFFFAOYSA-N

1 2D Structure

WUWWDNWDODGALA-UHFFFAOYSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C34H41NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3

2.1.3 InChI Key

WUWWDNWDODGALA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ethyl 2-(4-(4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoate

2. Ethyl 4-[4-(4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetate

3. Ethyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetate

4. Schembl48803

5. Zinc21982041

6. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha, Alpha-dimethylbenzeneacetic Acid, Ethyl Ester

7. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetic Acid, Ethyl Ester

8. Alpha,alpha-dimethyl-4-[4-[4-(alpha-hydroxy-alpha-phenylbenzyl)piperidino]butyryl]benzeneacetic Acid Ethyl Ester

9. Ethyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]1-oxobutyl]-alpha,alpha-dimethylbenzeneacetate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₁NO₄
Molecular Weight	527.7 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	527.30355879 g/mol
Monoisotopic Mass	527.30355879 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	748
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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