5-(3-ethylpiperazine-1-carbonyl)-2,3-dimethyl-1H-indole

• ChemBase编号: 420759
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CC(NCC1)CC)c2)C)C
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H23N3O/c1-4-14-10-20(8-7-18-14)17(21)13-5-6-16-15(9-13)11(2)12(3)19-16/h5-6,9,14,18-19H,4,7-8,10H2,1-3H3
• InChIKey: JNZBMESHUREUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethylpiperazine-1-carbonyl)-2,3-dimethyl-1H-indole
• IUPAC传统名: 5-(3-ethylpiperazine-1-carbonyl)-2,3-dimethyl-1H-indole
• 别名: 5-[(3-ethylpiperazin-1-yl)carbonyl]-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.125448
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.026231516
• LogD (pH = 7.4): 1.7602419
• Log P: 2.486152
• 摩尔折射率: 85.9054 cm^3
• 极化性: 33.761585 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.76
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2