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

• ChemBase编号: 576826
• 分子式: C30H33FN4O3S
• 平均质量: 548.6714232
• 单一同位素质量: 548.22574016
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CC(CO)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)c1csc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H33FN4O3S/c1-20-32-28(19-39-20)30(37)35(13-11-21-5-8-25(31)9-6-21)17-24-14-23-7-10-26(38-2)15-27(23)33-29(24)34-12-3-4-22(16-34)18-36/h5-10,14-15,19,22,36H,3-4,11-13,16-18H2,1-2H3
• InChIKey: CZAAKPBUIPTSPS-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3350096
• LogD (pH = 7.4): 4.829639
• Log P: 4.841957
• 摩尔折射率: 151.9736 cm^3
• 极化性: 58.279438 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 5.27
• LOG S: -6.6
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8