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

• ChemBase编号: 850668
• 分子式: C30H33FN4O2S
• 平均质量: 532.6720232
• 单一同位素质量: 532.23082554
• SMILES: c1(c(CN(C(=O)Cc2nc(sc2)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)Cc1csc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H33FN4O2S/c1-20-5-3-6-23-15-24(30(33-29(20)23)35-13-4-7-27(36)18-35)17-34(14-12-22-8-10-25(31)11-9-22)28(37)16-26-19-38-21(2)32-26/h3,5-6,8-11,15,19,27,36H,4,7,12-14,16-18H2,1-2H3
• InChIKey: JICRPMWTNWGKMA-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.154772
• LogD (pH = 7.4): 5.4431524
• Log P: 5.4484606
• 摩尔折射率: 149.663 cm^3
• 极化性: 57.718987 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.39
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8