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

• ChemBase编号: 720371
• 分子式: C30H37N5O2S
• 平均质量: 531.71208
• 单一同位素质量: 531.26679645
• SMILES: c1(c(CN(C(=O)/C=C/c2nc[nH]c2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)/C=C/c1c[nH]cn1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C30H37N5O2S/c1-38-27-9-7-23-17-24(30(33-28(23)18-27)34-15-12-26(36)13-16-34)20-35(14-11-22-5-3-2-4-6-22)29(37)10-8-25-19-31-21-32-25/h5,7-10,17-19,21,26,36H,2-4,6,11-16,20H2,1H3,(H,31,32)/b10-8+
• InChIKey: FADZLJXQYPRNKT-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7896807
• LogD (pH = 7.4): 4.4765215
• Log P: 4.4979115
• 摩尔折射率: 158.2154 cm^3
• 极化性: 60.650074 Å^3
• 极化表面积: 85.35 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: 2
• Log P: 4.65
• LOG S: -7.46
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 8