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

• ChemBase编号: 549559
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: c1(c(CN(C(=O)COC)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2cccc(c2nc1N1CCCC(C1)O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O3/c1-19-5-3-6-21-15-22(27(29-26(19)21)31-13-4-7-24(32)17-31)16-30(25(33)18-34-2)14-12-20-8-10-23(28)11-9-20/h3,5-6,8-11,15,24,32H,4,7,12-14,16-18H2,1-2H3
• InChIKey: MXSFNDGKNHALQL-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-methoxyacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-methoxyacetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.869809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9799635
• LogD (pH = 7.4): 4.2670007
• Log P: 4.2722917
• 摩尔折射率: 132.1174 cm^3
• 极化性: 51.125664 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.77
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7