2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-methyl-N-phenylacetamide

• ChemBase编号: 848761
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: c1(C(=O)C2CN(CC(=O)N(c3ccccc3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)CC(=O)N(c1ccccc1)C)F
• InChI: InChI=1S/C21H22F2N2O2/c1-24(17-7-3-2-4-8-17)20(26)14-25-11-5-6-15(13-25)21(27)18-12-16(22)9-10-19(18)23/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3
• InChIKey: RZNOOHCPQQHTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-methyl-N-phenylacetamide
• IUPAC传统名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-methyl-N-phenylacetamide
• 别名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-N-methyl-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.424583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4812744
• LogD (pH = 7.4): 3.210314
• Log P: 3.2351818
• 摩尔折射率: 99.9437 cm^3
• 极化性: 37.8858 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5