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

• ChemBase编号: 539752
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C29H31N3O3S/c1-20-5-7-21(8-6-20)29(34)32(19-25-4-3-15-35-25)18-23-16-22-9-10-26(36-2)17-27(22)30-28(23)31-13-11-24(33)12-14-31/h3-10,15-17,24,33H,11-14,18-19H2,1-2H3
• InChIKey: DJAHACPKMXOQTL-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}-4-methylbenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-methylbenzamide

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): 4.958364
• LogD (pH = 7.4): 5.0981655
• Log P: 5.100285
• 摩尔折射率: 146.7337 cm^3
• 极化性: 56.39091 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -8.26
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6