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

• ChemBase编号: 834885
• 分子式: C29H35N3O2S2
• 平均质量: 521.7371
• 单一同位素质量: 521.21706938
• SMILES: c1(c(CN(C(=O)c2sccc2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C29H35N3O2S2/c1-35-25-10-9-22-18-23(28(30-26(22)19-25)31-15-12-24(33)13-16-31)20-32(29(34)27-8-5-17-36-27)14-11-21-6-3-2-4-7-21/h5-6,8-10,17-19,24,33H,2-4,7,11-16,20H2,1H3
• InChIKey: BZJLGDJLENCWTA-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}thiophene-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-2-thiophenecarboxamide

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): 5.6483974
• LogD (pH = 7.4): 5.788224
• Log P: 5.790344
• 摩尔折射率: 152.8519 cm^3
• 极化性: 58.758087 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 5.93
• LOG S: -7.73
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7