N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide

• ChemBase编号: 570848
• 分子式: C31H35N3O3S
• 平均质量: 529.6929
• 单一同位素质量: 529.239913
• SMILES: c1(c(CN(C(=O)CCc2ccc(cc2)C)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccc(cc1)C)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C31H35N3O3S/c1-22-5-7-23(8-6-22)9-12-30(36)34(21-27-4-3-17-37-27)20-25-18-24-10-11-28(38-2)19-29(24)32-31(25)33-15-13-26(35)14-16-33/h3-8,10-11,17-19,26,35H,9,12-16,20-21H2,1-2H3
• InChIKey: VZLPPHOPXXZOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(4-methylphenyl)propanamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-3-(4-methylphenyl)propanamide

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): 5.3830767
• LogD (pH = 7.4): 5.522899
• Log P: 5.525019
• 摩尔折射率: 155.3861 cm^3
• 极化性: 60.30041 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 4.97
• LOG S: -7.96
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8