1-{[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 429973
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c1-12-5-6-16-15(8-12)13(2)18(21-16)19(26)24-7-3-4-14(9-24)10-25-11-17(20(27)28)22-23-25/h5-6,8,11,14,21H,3-4,7,9-10H2,1-2H3,(H,27,28)
• InChIKey: DBDFHEFLMGVWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.17

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.0245957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2789608
• LogD (pH = 7.4): -0.7523289
• Log P: 2.7193015
• 摩尔折射率: 116.361 cm^3
• 极化性: 40.096104 Å^3
• 极化表面积: 104.11 Å^2