2-(4-cyclohexylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole

• ChemBase编号: 679968
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H29N3O/c1-15-8-9-19-18(14-15)16(2)20(22-19)21(25)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h8-9,14,17,22H,3-7,10-13H2,1-2H3
• InChIKey: QEQURUGJQIRTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole
• IUPAC传统名: 2-(4-cyclohexylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3,5-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.745244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4296322
• LogD (pH = 7.4): 3.1999867
• Log P: 3.9632342
• 摩尔折射率: 103.0405 cm^3
• 极化性: 40.41619 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2