N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 762097
• 分子式: C32H38FN5O4
• 平均质量: 575.6736232
• 单一同位素质量: 575.29078294
• SMILES: c1(c(cc2c(n1)c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1)C)CCc1ccc(F)cc1)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)c(n2)N1CCCC(C1)O)OC
• InChI: InChI=1S/C32H38FN5O4/c1-22-12-17-38(35-22)18-14-30(40)36(16-13-23-6-8-25(33)9-7-23)20-24-19-27-28(41-2)10-11-29(42-3)31(27)34-32(24)37-15-4-5-26(39)21-37/h6-12,17,19,26,39H,4-5,13-16,18,20-21H2,1-3H3
• InChIKey: YKTXQHVFPJHEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.06487
• LogD (pH = 7.4): 4.0881624
• Log P: 4.088467
• 摩尔折射率: 171.2424 cm^3
• 极化性: 61.882557 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.38
• LOG S: -7.53
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 9