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

• ChemBase编号: 663207
• 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)Cc2cscc2)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)Cc1cscc1)CCC1=CCCCC1
• InChI: InChI=1S/C31H38N4O2S/c1-23-8-9-29-27(18-23)20-28(31(32-29)34-15-13-33(14-16-34)24(2)36)21-35(12-10-25-6-4-3-5-7-25)30(37)19-26-11-17-38-22-26/h6,8-9,11,17-18,20,22H,3-5,7,10,12-16,19,21H2,1-2H3
• InChIKey: FZRDQYFSLSTXKE-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.924762
• LogD (pH = 7.4): 5.2722597
• Log P: 5.2792287
• 摩尔折射率: 155.9985 cm^3
• 极化性: 60.107662 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -6.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8