5-methyl-3-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

• ChemBase编号: 731774
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCCC(C1)C(=O)c1ccccn1)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-14-7-8-18-16(11-14)17(20(24-18)22(27)28)13-25-10-4-5-15(12-25)21(26)19-6-2-3-9-23-19/h2-3,6-9,11,15,24H,4-5,10,12-13H2,1H3,(H,27,28)
• InChIKey: VPLZFGVZNFTRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-{[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]methyl}-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1973681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5248716
• LogD (pH = 7.4): 0.5067502
• Log P: 0.52553475
• 摩尔折射率: 107.3782 cm^3
• 极化性: 42.069977 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5