N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 519686
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: N1(C(=O)COc2ccccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)COc1ccccc1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H31FN2O4/c1-27(24(29)17-31-2)23(16-19-8-10-21(26)11-9-19)20-12-14-28(15-13-20)25(30)18-32-22-6-4-3-5-7-22/h3-11,20,23H,12-18H2,1-2H3
• InChIKey: WJWBXSYYRRYFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-{2-(4-fluorophenyl)-1-[1-(phenoxyacetyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.586258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6897504
• LogD (pH = 7.4): 2.6897504
• Log P: 2.6897504
• 摩尔折射率: 120.4693 cm^3
• 极化性: 46.593098 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.87
• LOG S: -2.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8