N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}propanamide

• ChemBase编号: 467697
• 分子式: C27H32FN3O2
• 平均质量: 449.5602832
• 单一同位素质量: 449.2478555
• SMILES: c1(c(CN(C(=O)CC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O2/c1-3-25(33)30(15-13-20-9-11-23(28)12-10-20)17-22-16-21-7-4-6-19(2)26(21)29-27(22)31-14-5-8-24(32)18-31/h4,6-7,9-12,16,24,32H,3,5,8,13-15,17-18H2,1-2H3
• InChIKey: PAWPOQRRBFWULE-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)-8-methylquinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8546166
• LogD (pH = 7.4): 5.141658
• Log P: 5.146949
• 摩尔折射率: 130.2909 cm^3
• 极化性: 50.436646 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.58
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6