2-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 382918
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C21H22N2O2/c22-15-17-5-1-2-7-20(17)21(25)23-14-4-3-6-18(23)11-8-16-9-12-19(24)13-10-16/h1-2,5,7,9-10,12-13,18,24H,3-4,6,8,11,14H2
• InChIKey: FQWVAJHMIQPRFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1915627
• LogD (pH = 7.4): 4.188233
• Log P: 4.191605
• 摩尔折射率: 98.4131 cm^3
• 极化性: 37.35231 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: 3.21
• LOG S: -4.06
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4