CAS 71617-20-4|CAS 6094-60-6|1-Benzyl-4-hydroxyisonipecotonitrile hydrochloride|1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride|1-Benzyl-4-hydroxyisonipecotonitrile 盐酸盐|1-苄基-4-氰基-4-羟基哌...

General Information

Structure

Molecular Formula

C₁₃H₁₇ClN₂O

Molecular Mass

252.73988

Exact Mass

252.10294085

Charge

InChI

InChI=1S/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H

InChIKey

BFCODNKBFLYVOU-UHFFFAOYSA-N

Canonic Smiles

N#CC1(O)CCN(CC1)Cc1ccccc1.Cl

Isomeric Smiles

N1(CCC(CC1)(O)C#N)Cc1ccccc1.Cl

Calculated Properties

JChem

Acid pKa

12.145088

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1756772

LogD (pH = 7.4)

0.5269819

Log P

0.9967815

Molar Refractivity

63.4287

Polarizability

24.476261

Polar Surface Area

47.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-Benzyl-4-hydroxyisonipecotonitrile 盐酸盐1-Benzyl-4-hydroxyisonipecotonitrile hydrochloride1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride1-苄基-4-氰基-4-羟基哌啶盐酸盐1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride1-Benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride 98%

IUPAC Traditional name

1-benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride

IUPAC name

1-benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride

Names and Identifiers

Registration numbers

PubChem SID

16207664124851257

PubChem CID

2723780

MDL Number

MFCD00012836