N-{4-[2-(dimethylcarbamoyl)ethyl]phenyl}-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 465909
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(CCC(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)CCc1ccc(cc1)NC(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C17H23F2N3O2/c1-21(2)15(23)8-5-13-3-6-14(7-4-13)20-16(24)22-11-9-17(18,19)10-12-22/h3-4,6-7H,5,8-12H2,1-2H3,(H,20,24)
• InChIKey: CEVVDMXJUKZZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(dimethylcarbamoyl)ethyl]phenyl}-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-{4-[2-(dimethylcarbamoyl)ethyl]phenyl}-4,4-difluoropiperidine-1-carboxamide
• 别名: N-{4-[3-(dimethylamino)-3-oxopropyl]phenyl}-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.409017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1172132
• LogD (pH = 7.4): 2.1172128
• Log P: 2.1172132
• 摩尔折射率: 88.5179 cm^3
• 极化性: 32.889984 Å^3
• 极化表面积: 52.65 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: 0.61
• LOG S: -2.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4