N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclopropanecarboxamide

• ChemBase编号: 670202
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(c(CN(C(=O)C2CC2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)C1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C29H38N4O2/c1-21-8-11-27-25(18-21)19-26(28(30-27)32-16-14-31(15-17-32)22(2)34)20-33(29(35)24-9-10-24)13-12-23-6-4-3-5-7-23/h6,8,11,18-19,24H,3-5,7,9-10,12-17,20H2,1-2H3
• InChIKey: DICCXUYQKHWMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]cyclopropanecarboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.089776
• LogD (pH = 7.4): 4.437274
• Log P: 4.4442434
• 摩尔折射率: 141.57 cm^3
• 极化性: 54.829407 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7