1-methyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 763191
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1C)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O3/c1-10-5-6-11(2)15-14(10)12(3)16(19-15)17(22)21-8-7-20(4)13(9-21)18(23)24/h5-6,13,19H,7-9H2,1-4H3,(H,23,24)
• InChIKey: JRJWWVKLDIMBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3709064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29755685
• LogD (pH = 7.4): -0.50931686
• Log P: -0.2946376
• 摩尔折射率: 92.8974 cm^3
• 极化性: 36.018 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.53
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2