3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 612652
• 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)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H22N2O2/c22-15-17-7-4-8-19(13-17)21(25)23-11-9-18(10-12-23)20(24)14-16-5-2-1-3-6-16/h1-8,13,18,20,24H,9-12,14H2
• InChIKey: ZJZDSBFYEFAWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]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: 37.287918 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: 1.82
• LOG S: -5.6
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4