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

• ChemBase编号: 791352
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(CN(C(=O)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)CCC1=CCCCC1
• InChI: InChI=1S/C27H36N4O2/c1-20-9-10-26-24(17-20)18-25(27(28-26)30-15-13-29(14-16-30)21(2)32)19-31(22(3)33)12-11-23-7-5-4-6-8-23/h7,9-10,17-18H,4-6,8,11-16,19H2,1-3H3
• InChIKey: KGPBUMRWTPHUAR-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]acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.309979
• LogD (pH = 7.4): 3.6574776
• Log P: 3.664447
• 摩尔折射率: 134.1708 cm^3
• 极化性: 51.87453 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6