CAS 1189499-82-8

1 2D Structure

CAS 1189499-82-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,6,6-tetradeuterio-1-methylpiperidin-4-ol

2.1.2 InChI

InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3/i4D2,5D2

2.1.3 InChI Key

BAUWRHPMUVYFOD-CQOLUAMGSA-N

2.1.4 Canonical SMILES

CN1CCC(CC1)O

2.1.5 Isomeric SMILES

[2H]C1(CC(CC(N1C)([2H])[2H])O)[2H]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1189499-82-8

2. 2,2,6,6-tetradeuterio-1-methylpiperidin-4-ol

3. 1-methyl(2,2,6,6-~2~h_4_)piperidin-4-ol

4. Dtxsid70676034

5. Akos030254527

6. J-003949

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃NO
Molecular Weight	119.20 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	119.124821022 g/mol
Monoisotopic Mass	119.124821022 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	66.9
Isotope Atom Count	4
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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