CAS 32018-96-5

1 2D Structure

CAS 32018-96-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-4-methylpiperidin-3-one

2.1.2 InChI

InChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

2.1.3 InChI Key

BSBVJNUGGBQEPO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCN(CC1=O)CC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32018-96-5

2. 1-benzyl-4-methyl-piperidin-3-one

3. 4-methyl-1-(phenylmethyl)-3-piperidinone

4. 3-piperidinone, 4-methyl-1-(phenylmethyl)-

5. Mfcd16619159

6. Schembl1105751

7. Amy4191

8. Dtxsid00477278

9. 1-benzyl-4-methyl-3-piperidinone

10. 1-benzyl 4-methyl-piperidin-3-one

11. Akos007930647

12. Sb36567

13. Ac-27439

14. As-61188

15. Db-068566

16. A5763

17. Cs-0006817

18. Ft-0720137

19. En300-78889

20. 018m965

21. 1-benzyl-4-methylpiperidin-3-one 32018-96-5

22. 2-([(4-chlorophenyl)sulfonyl]amino)aceticacid

23. 1-benzyl-4-methyl-piperidin-3-one;1-benzyl-4-methylpiperidin-3-one

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO
Molecular Weight	203.28 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	203.131014166 g/mol
Monoisotopic Mass	203.131014166 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 32018-96-5

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