2-(3-hydroxypiperidin-1-yl)benzonitrile

• ChemBase编号: 165131
• 分子式: C12H14N2O
• 平均质量: 202.25236
• 单一同位素质量: 202.11061308
• SMILES: c1c(c(ccc1)C#N)N1CC(CCC1)O
• Canonical SMILES: N#Cc1ccccc1N1CCCC(C1)O
• InChI: InChI=1S/C12H14N2O/c13-8-10-4-1-2-6-12(10)14-7-3-5-11(15)9-14/h1-2,4,6,11,15H,3,5,7,9H2
• InChIKey: QNWBQCKIJVDXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)benzonitrile
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)benzonitrile
• 别名: 1-[2-(Cyano)phenyl]-3-hydroxy-piperidine; 3-Piperidinol-2-benzonitrile; 2-(3-Hydroxy-1-piperidinyl)benzonitrile; rac-1-[2-(Cyano)phenyl]-3-piperidinol

登记号

• PubChem SID: 162259264
• PubChem CID: 60677552

理论计算性质

• Acid pKa: 14.872416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7128445
• LogD (pH = 7.4): 1.7128483
• Log P: 1.7128484
• 摩尔折射率: 59.7117 cm^3
• 极化性: 22.39518 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - C982150

Intermediate in the preparation of Repaglinide metabolites.