4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 610679
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ccncc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O2/c21-18(22)16-5-3-15(4-6-16)17-2-1-11-20(13-17)12-14-7-9-19-10-8-14/h3-10,17H,1-2,11-13H2,(H,21,22)
• InChIKey: URJGMONRVLMXPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.028061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037265293
• LogD (pH = 7.4): -0.03026211
• Log P: -0.027389614
• 摩尔折射率: 86.4086 cm^3
• 极化性: 33.111153 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.15
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4