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

• ChemBase编号: 424089
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(c(CN(C(=O)CC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C28H38N4O2/c1-4-27(34)32(13-12-23-8-6-5-7-9-23)20-25-19-24-18-21(2)10-11-26(24)29-28(25)31-16-14-30(15-17-31)22(3)33/h8,10-11,18-19H,4-7,9,12-17,20H2,1-3H3
• InChIKey: GYHFSVHUNWZDIV-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]propanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.010515
• LogD (pH = 7.4): 4.3580136
• Log P: 4.3649826
• 摩尔折射率: 138.7977 cm^3
• 极化性: 53.719196 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: 3.51
• LOG S: -5.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6