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

• ChemBase编号: 462102
• 分子式: C31H32FN3O3
• 平均质量: 513.6024832
• 单一同位素质量: 513.24277012
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C31H32FN3O3/c1-21-3-7-23(8-4-21)31(37)35(19-22-5-11-28(38-2)12-6-22)20-25-17-24-9-10-26(32)18-29(24)33-30(25)34-15-13-27(36)14-16-34/h3-12,17-18,27,36H,13-16,19-20H2,1-2H3
• InChIKey: IGSWGLLGBPXHCX-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}-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-4-methylbenzamide

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): 5.2921042
• LogD (pH = 7.4): 5.3953576
• Log P: 5.396852
• 摩尔折射率: 148.2635 cm^3
• 极化性: 56.80167 Å^3
• 极化表面积: 65.9 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: 4.66
• LOG S: -6.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6