2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxo-N-phenylacetamide

• ChemBase编号: 534302
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(=O)Nc1ccccc1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H22F2N2O2/c22-18-9-4-10-19(23)17(18)12-11-15-6-5-13-25(14-15)21(27)20(26)24-16-7-2-1-3-8-16/h1-4,7-10,15H,5-6,11-14H2,(H,24,26)
• InChIKey: FPMBHJZBKOGXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxo-N-phenylacetamide
• 别名: 2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3346434
• LogD (pH = 7.4): 4.3345876
• Log P: 4.334644
• 摩尔折射率: 100.6749 cm^3
• 极化性: 37.45603 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5