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

• ChemBase编号: 713218
• 分子式: C30H42N4O3S
• 平均质量: 538.74448
• 单一同位素质量: 538.29776222
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCC(=O)N(C)C)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C30H42N4O3S/c1-32(2)28(36)11-12-29(37)34(16-13-22-7-5-4-6-8-22)21-24-19-23-9-10-26(38-3)20-27(23)31-30(24)33-17-14-25(35)15-18-33/h7,9-10,19-20,25,35H,4-6,8,11-18,21H2,1-3H3
• InChIKey: WJMPGJODGUKKGT-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N'-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-N',N'-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.346592
• LogD (pH = 7.4): 3.4864402
• Log P: 3.4885607
• 摩尔折射率: 157.8004 cm^3
• 极化性: 61.129845 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.66
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9