N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pent-4-enamide

• ChemBase编号: 645850
• 分子式: C29H39N3O2S
• 平均质量: 493.70386
• 单一同位素质量: 493.2762985
• SMILES: c1(c(CN(C(=O)CCC=C)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)CCC1=CCCCC1
• InChI: InChI=1S/C29H39N3O2S/c1-3-4-10-28(34)32(16-13-22-8-6-5-7-9-22)21-24-19-23-11-12-26(35-2)20-27(23)30-29(24)31-17-14-25(33)15-18-31/h3,8,11-12,19-20,25,33H,1,4-7,9-10,13-18,21H2,2H3
• InChIKey: RFGRWKJTFQUJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pent-4-enamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1670046
• LogD (pH = 7.4): 5.306853
• Log P: 5.308974
• 摩尔折射率: 149.1645 cm^3
• 极化性: 57.869083 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.43
• LOG S: -7.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9