1-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 511138
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1)C)C
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-13(2)21-18-15(12)6-3-7-16(18)19(26)24-8-4-5-14(9-24)10-25-11-17(20(27)28)22-23-25/h3,6-7,11,14,21H,4-5,8-10H2,1-2H3,(H,27,28)
• InChIKey: PWGWTNRQOFNISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.045099642
• LogD (pH = 7.4): -0.98618984
• Log P: 2.4854403
• 摩尔折射率: 116.592 cm^3
• 极化性: 40.091686 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.04
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4