4-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 772456
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C17H21N3O4/c1-10-15(12-8-11(21)4-5-13(12)19(10)3)16(22)20-7-6-18(2)14(9-20)17(23)24/h4-5,8,14,21H,6-7,9H2,1-3H3,(H,23,24)
• InChIKey: FNVAYXHDDAOFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3195281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6615477
• LogD (pH = 7.4): -1.8263731
• Log P: -1.659625
• 摩尔折射率: 89.9236 cm^3
• 极化性: 34.867546 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -4.51
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2