4-[3-(1H-indol-3-yl)propanoyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 542632
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(CN(C(=O)CCc2c[nH]c3c2cccc3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-19-8-9-20(11-15(19)17(22)23)16(21)7-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10,15,18H,6-9,11H2,1H3,(H,22,23)
• InChIKey: SENGLODCLBLSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-indol-3-yl)propanoyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[3-(1H-indol-3-yl)propanoyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[3-(1H-indol-3-yl)propanoyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.593115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.317682
• LogD (pH = 7.4): -1.4846476
• Log P: -1.3158649
• 摩尔折射率: 86.5487 cm^3
• 极化性: 34.616135 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.83
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4