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

• ChemBase编号: 406538
• 分子式: C34H39FN4O2
• 平均质量: 554.6974632
• 单一同位素质量: 554.30570473
• SMILES: c1(c(CN(C(=O)/C=C/c2cc(F)ccc2)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)/C=C/c1cccc(c1)F)CCC1=CCCCC1
• InChI: InChI=1S/C34H39FN4O2/c1-25-11-13-32-29(21-25)23-30(34(36-32)38-19-17-37(18-20-38)26(2)40)24-39(16-15-27-7-4-3-5-8-27)33(41)14-12-28-9-6-10-31(35)22-28/h6-7,9-14,21-23H,3-5,8,15-20,24H2,1-2H3/b14-12+
• InChIKey: AMNREABYFVTURW-WYMLVPIESA-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-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.812154
• LogD (pH = 7.4): 6.1596127
• Log P: 6.1665807
• 摩尔折射率: 164.8034 cm^3
• 极化性: 62.785194 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: 5.62
• LOG S: -8.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8