2-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 324744
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H22N2O2/c22-15-18-8-4-5-9-19(18)21(25)23-12-10-17(11-13-23)20(24)14-16-6-2-1-3-7-16/h1-9,17,20,24H,10-14H2
• InChIKey: RNGAICFTIULECX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9788961
• LogD (pH = 7.4): 2.9788961
• Log P: 2.9788961
• 摩尔折射率: 98.2315 cm^3
• 极化性: 37.29065 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4