N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2-methylpropanamide

• ChemBase编号: 423835
• 分子式: C29H36FN3O3
• 平均质量: 493.6128432
• 单一同位素质量: 493.27407025
• SMILES: c1(c(CN(C(=O)C(C)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)C(C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H36FN3O3/c1-20(2)29(35)33(14-12-21-6-9-25(30)10-7-21)18-24-15-23-8-11-26(36-3)16-27(23)31-28(24)32-13-4-5-22(17-32)19-34/h6-11,15-16,20,22,34H,4-5,12-14,17-19H2,1-3H3
• InChIKey: CNSKYVFMLCWEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2-methylpropanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5565968
• LogD (pH = 7.4): 5.051276
• Log P: 5.063597
• 摩尔折射率: 141.2274 cm^3
• 极化性: 54.86831 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 5.06
• LOG S: -6.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7