N-[3-(4-fluorophenyl)phenyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 430106
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)COC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-14-20(25)24-11-3-5-17(13-24)21(26)23-19-6-2-4-16(12-19)15-7-9-18(22)10-8-15/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,26)
• InChIKey: HOIKMXWMPINDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6961896
• LogD (pH = 7.4): 2.6961894
• Log P: 2.6961896
• 摩尔折射率: 102.5705 cm^3
• 极化性: 39.86186 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4