4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 840174
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C1(N(CCN(C1)Cc1cc2n(ccc2cc1)CC)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-20-7-6-14-5-4-13(10-15(14)20)11-19-9-8-18(2)16(12-19)17(21)22/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: QDOGIERTQJHKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(1-ethylindol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.72491187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5984283
• LogD (pH = 7.4): -0.60701776
• Log P: -0.5958374
• 摩尔折射率: 87.2125 cm^3
• 极化性: 34.86461 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 1.54
• LOG S: -4.78
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4