N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 675395
• 分子式: C31H38N4O2S
• 平均质量: 530.72402
• 单一同位素质量: 530.27154748
• SMILES: c1(c(CN(C(=O)c2sc(cc2)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)c1ccc(s1)C)CCC1=CCCCC1
• InChI: InChI=1S/C31H38N4O2S/c1-22-9-11-28-26(19-22)20-27(30(32-28)34-17-15-33(16-18-34)24(3)36)21-35(14-13-25-7-5-4-6-8-25)31(37)29-12-10-23(2)38-29/h7,9-12,19-20H,4-6,8,13-18,21H2,1-3H3
• InChIKey: HVMNEJKWLUTDIA-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]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methylthiophene-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.72294
• LogD (pH = 7.4): 6.0703955
• Log P: 6.0773635
• 摩尔折射率: 156.7875 cm^3
• 极化性: 59.82675 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -7.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7