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

• ChemBase编号: 489651
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(CN(C(=O)COC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCC(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-21-9-10-26-24(17-21)18-25(28(29-26)31-15-13-30(14-16-31)22(2)33)19-32(27(34)20-35-3)12-11-23-7-5-4-6-8-23/h7,9-10,17-18H,4-6,8,11-16,19-20H2,1-3H3
• InChIKey: MUORZKKLXWGAQJ-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-methoxyacetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-methoxyacetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 19.78908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.135863
• LogD (pH = 7.4): 3.4833562
• Log P: 3.4903255
• 摩尔折射率: 140.6242 cm^3
• 极化性: 54.397026 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.95
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7