N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase编号: 501414
• 分子式: C32H34FN3O5
• 平均质量: 559.6278632
• 单一同位素质量: 559.24824942
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(c(c1)OC)OC)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C32H34FN3O5/c1-39-27-9-4-21(5-10-27)19-36(32(38)23-7-11-29(40-2)30(17-23)41-3)20-24-16-22-6-8-25(33)18-28(22)34-31(24)35-14-12-26(37)13-15-35/h4-11,16-18,26,37H,12-15,19-20H2,1-3H3
• InChIKey: KAIWIBPAOTXQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3,4-dimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-3,4-dimethoxy-N-(4-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4633403
• LogD (pH = 7.4): 4.5665936
• Log P: 4.568088
• 摩尔折射率: 156.1487 cm^3
• 极化性: 60.077183 Å^3
• 极化表面积: 84.36 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.84
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6