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

• ChemBase编号: 492835
• 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)c2c(ccs2)C)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C29H30FN3O3S/c1-19-11-14-37-27(19)29(35)33(17-20-3-7-25(36-2)8-4-20)18-22-15-21-5-6-23(30)16-26(21)31-28(22)32-12-9-24(34)10-13-32/h3-8,11,14-16,24,34H,9-10,12-13,17-18H2,1-2H3
• InChIKey: WYHWSCPHVNPAIL-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]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-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): 5.2049866
• LogD (pH = 7.4): 5.308239
• Log P: 5.3097334
• 摩尔折射率: 145.1534 cm^3
• 极化性: 55.466843 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: -6.66
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6