1-{[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 373946
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H23N5O4/c1-11-16(17-13(20-11)5-2-6-15(17)25)18(26)23-7-3-4-12(8-23)9-24-10-14(19(27)28)21-22-24/h10,12,20H,2-9H2,1H3,(H,27,28)
• InChIKey: OSINMASKPVBWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4152273
• LogD (pH = 7.4): -2.4465287
• Log P: 1.0251136
• 摩尔折射率: 113.5233 cm^3
• 极化性: 37.640934 Å^3
• 极化表面积: 121.18 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4