4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-6-ethyl-2-methylquinoline

• ChemBase编号: 684795
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H31N3O2/c1-3-18-9-10-22-20(16-18)21(15-17(2)25-22)24(29)27-13-11-26(12-14-27)23(28)19-7-5-4-6-8-19/h9-10,15-16,19H,3-8,11-14H2,1-2H3
• InChIKey: HZETXRYUCQWHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-(4-cyclohexanecarbonylpiperazine-1-carbonyl)-6-ethyl-2-methylquinoline
• 别名: 4-{[4-(cyclohexylcarbonyl)-1-piperazinyl]carbonyl}-6-ethyl-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7008245
• LogD (pH = 7.4): 3.7057066
• Log P: 3.7057693
• 摩尔折射率: 114.6083 cm^3
• 极化性: 45.16243 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3