4,4-difluoro-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 563375
• 分子式: C13H15F3N2O
• 平均质量: 272.2662096
• 单一同位素质量: 272.11364777
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1cc(C)ccc1F
• InChI: InChI=1S/C13H15F3N2O/c1-9-2-3-10(14)11(8-9)17-12(19)18-6-4-13(15,16)5-7-18/h2-3,8H,4-7H2,1H3,(H,17,19)
• InChIKey: NEGPXMHDGBCMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.425309
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0506096
• LogD (pH = 7.4): 3.0505712
• Log P: 3.05061
• 摩尔折射率: 66.2513 cm^3
• 极化性: 24.023218 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1