4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 861063
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N2O3/c24-20(17-7-8-19-16(12-17)9-10-22-19)23-11-1-2-18(13-23)14-3-5-15(6-4-14)21(25)26/h3-10,12,18,22H,1-2,11,13H2,(H,25,26)
• InChIKey: RXSRTJKEBBWJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1H-indole-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(1H-indol-5-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9317007
• LogD (pH = 7.4): 0.25749445
• Log P: 3.3767262
• 摩尔折射率: 99.9811 cm^3
• 极化性: 38.75767 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3