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

• ChemBase编号: 492803
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: c1(c(CN(C(=O)CCC=C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H34FN3O2/c1-3-4-10-27(35)32(17-15-22-11-13-25(30)14-12-22)19-24-18-23-8-5-7-21(2)28(23)31-29(24)33-16-6-9-26(34)20-33/h3,5,7-8,11-14,18,26,34H,1,4,6,9-10,15-17,19-20H2,2H3
• InChIKey: JWSARBKMKNUZNE-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}pent-4-enamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-pentenamide

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): 5.439766
• LogD (pH = 7.4): 5.726807
• Log P: 5.732098
• 摩尔折射率: 139.537 cm^3
• 极化性: 53.8843 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.55
• LOG S: -7.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 9