4-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 428687
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CCc2ccncc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C20H22N2O3/c23-19(8-3-15-9-11-21-12-10-15)22-13-1-2-18(14-22)16-4-6-17(7-5-16)20(24)25/h4-7,9-12,18H,1-3,8,13-14H2,(H,24,25)
• InChIKey: MCAFWOSDINQKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.024412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1172408
• LogD (pH = 7.4): -0.5026627
• Log P: 1.4090486
• 摩尔折射率: 95.3901 cm^3
• 极化性: 36.55631 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.67
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5