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

• ChemBase编号: 479935
• 分子式: C28H28FN3O3S
• 平均质量: 505.6036232
• 单一同位素质量: 505.18354099
• SMILES: c1(c(CN(C(=O)c2sccc2)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C28H28FN3O3S/c1-35-24-8-4-19(5-9-24)17-32(28(34)26-3-2-14-36-26)18-21-15-20-6-7-22(29)16-25(20)30-27(21)31-12-10-23(33)11-13-31/h2-9,14-16,23,33H,10-13,17-18H2,1H3
• InChIKey: HTQHAECBLUMDGT-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]thiophene-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-thiophenecarboxamide

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): 4.691565
• LogD (pH = 7.4): 4.7948174
• Log P: 4.7963123
• 摩尔折射率: 140.1122 cm^3
• 极化性: 53.7107 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: 3.94
• LOG S: -6.28
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6