4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 538899
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-9-11-7-10(23-2)3-4-12(11)18-14(9)15(20)19-6-5-17-13(8-19)16(21)22/h3-4,7,13,17-18H,5-6,8H2,1-2H3,(H,21,22)
• InChIKey: MVDYWMLIKRONOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5423872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6576824
• LogD (pH = 7.4): -1.7760736
• Log P: -1.6565444
• 摩尔折射率: 83.9835 cm^3
• 极化性: 33.18202 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -4.47
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 3