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

• ChemBase编号: 420919
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: c1(c(CN(C(=O)CC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)CC)CCc1ccc(cc1)F
• InChI: InChI=1S/C28H34FN3O3/c1-3-27(34)31(14-12-20-6-9-24(29)10-7-20)18-23-15-22-8-11-25(35-2)16-26(22)30-28(23)32-13-4-5-21(17-32)19-33/h6-11,15-16,21,33H,3-5,12-14,17-19H2,1-2H3
• InChIKey: UPKRTNXILAXTHZ-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)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)propanamide

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): 4.01361
• LogD (pH = 7.4): 4.50829
• Log P: 4.520611
• 摩尔折射率: 136.6529 cm^3
• 极化性: 53.026264 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7