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

• ChemBase编号: 594789
• 分子式: C30H40N4O2
• 平均质量: 488.6642
• 单一同位素质量: 488.31512654
• SMILES: c1(c(CN(C(=O)CCC=C)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C30H40N4O2/c1-4-5-11-29(36)34(15-14-25-9-7-6-8-10-25)22-27-21-26-20-23(2)12-13-28(26)31-30(27)33-18-16-32(17-19-33)24(3)35/h4,9,12-13,20-21H,1,5-8,10-11,14-19,22H2,2-3H3
• InChIKey: XFDMHPCUGBTNNU-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]pent-4-enamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]pent-4-enamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5956645
• LogD (pH = 7.4): 4.943163
• Log P: 4.9501324
• 摩尔折射率: 148.0438 cm^3
• 极化性: 57.171795 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.77
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9