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

• ChemBase编号: 752428
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(c(CN(C(=O)C(C)C)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)C(C)C)CCC1=CCCCC1
• InChI: InChI=1S/C29H40N4O2/c1-21(2)29(35)33(13-12-24-8-6-5-7-9-24)20-26-19-25-18-22(3)10-11-27(25)30-28(26)32-16-14-31(15-17-32)23(4)34/h8,10-11,18-19,21H,5-7,9,12-17,20H2,1-4H3
• InChIKey: BWSOJQWDDOMTRS-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]-2-methylpropanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-methylpropanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.553502
• LogD (pH = 7.4): 4.901
• Log P: 4.907969
• 摩尔折射率: 143.3722 cm^3
• 极化性: 55.56401 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: 3.81
• LOG S: -5.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6