3-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 446583
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-23-19-10-3-2-6-16(19)13-20(23)21(25)24-11-5-9-18(14-24)15-7-4-8-17(12-15)22(26)27/h2-4,6-8,10,12-13,18H,5,9,11,14H2,1H3,(H,26,27)
• InChIKey: PIAPALITIUGRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.050206
• LogD (pH = 7.4): 0.3852971
• Log P: 3.5204031
• 摩尔折射率: 104.7553 cm^3
• 极化性: 40.52682 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: 2.62
• LOG S: -4.08
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3