N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 765090
• 分子式: C29H30FN3O3S
• 平均质量: 519.6302032
• 单一同位素质量: 519.19919106
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C29H30FN3O3S/c1-19-3-10-27(37-19)29(35)33(17-20-4-8-25(36-2)9-5-20)18-22-15-21-6-7-23(30)16-26(21)31-28(22)32-13-11-24(34)12-14-32/h3-10,15-16,24,34H,11-14,17-18H2,1-2H3
• InChIKey: RFPGOGPQVRUVOW-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]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-5-methyl-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): 5.3374257
• LogD (pH = 7.4): 5.4406786
• Log P: 5.442173
• 摩尔折射率: 145.1685 cm^3
• 极化性: 55.470554 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: 4.44
• LOG S: -7.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6