2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 783133
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(Cc2c(C#N)cccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H24N2O/c22-15-19-8-4-5-9-20(19)16-23-12-10-18(11-13-23)21(24)14-17-6-2-1-3-7-17/h1-9,18,21,24H,10-14,16H2
• InChIKey: CMIJNTZRTJTUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5523273
• LogD (pH = 7.4): 3.2206223
• Log P: 3.6223004
• 摩尔折射率: 97.9024 cm^3
• 极化性: 37.856323 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.48
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 5