N-(2,4-difluorophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase编号: 634411
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Nc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H20F2N2O2/c21-16-8-9-18(17(22)12-16)23-20(26)24-10-4-7-15(13-24)19(25)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,23,26)
• InChIKey: SENGLPONOGANOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-(2-phenylacetyl)piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-3-(phenylacetyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.527347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0031495
• LogD (pH = 7.4): 4.0031195
• Log P: 4.00315
• 摩尔折射率: 96.3248 cm^3
• 极化性: 35.693684 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4