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

• ChemBase编号: 550214
• 分子式: C28H29FN4O3S
• 平均质量: 520.6182632
• 单一同位素质量: 520.19444003
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCC(CC1)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C28H29FN4O3S/c1-18-30-26(17-37-18)28(35)33(15-19-3-7-24(36-2)8-4-19)16-21-13-20-5-6-22(29)14-25(20)31-27(21)32-11-9-23(34)10-12-32/h3-8,13-14,17,23,34H,9-12,15-16H2,1-2H3
• InChIKey: BCUBCAMXAOLKPS-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9463892
• LogD (pH = 7.4): 4.049644
• Log P: 4.0511384
• 摩尔折射率: 142.4994 cm^3
• 极化性: 54.602573 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.85
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6