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

• ChemBase编号: 428661
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c2ccn(c2ccc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H22N2O3/c1-23-12-10-18-19(8-3-9-20(18)23)21(25)24-11-4-7-17(14-24)15-5-2-6-16(13-15)22(26)27/h2-3,5-6,8-10,12-13,17H,4,7,11,14H2,1H3,(H,26,27)
• InChIKey: XVOAOSBKDSQVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1302047
• LogD (pH = 7.4): 0.46529597
• Log P: 3.600402
• 摩尔折射率: 104.8778 cm^3
• 极化性: 40.524246 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3