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

• ChemBase编号: 691620
• 分子式: C35H42N4O3
• 平均质量: 566.73298
• 单一同位素质量: 566.32569122
• SMILES: c1(c(CN(C(=O)/C=C/c2ccc(cc2)OC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C35H42N4O3/c1-26-9-15-33-30(23-26)24-31(35(36-33)38-21-19-37(20-22-38)27(2)40)25-39(18-17-28-7-5-4-6-8-28)34(41)16-12-29-10-13-32(42-3)14-11-29/h7,9-16,23-24H,4-6,8,17-22,25H2,1-3H3/b16-12+
• InChIKey: REVZFAPHODOSSH-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5117807
• LogD (pH = 7.4): 5.8592396
• Log P: 5.8662076
• 摩尔折射率: 171.0502 cm^3
• 极化性: 65.67351 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -7.54
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8