4,4-difluoro-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 486499
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C15H16F2N4O/c16-15(17)4-6-21(7-5-15)14(22)20-12-3-1-2-11(8-12)13-9-18-10-19-13/h1-3,8-10H,4-7H2,(H,18,19)(H,20,22)
• InChIKey: BPRAFVHARXYOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[3-(3H-imidazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.228078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.337976
• LogD (pH = 7.4): 1.7973771
• Log P: 1.8432432
• 摩尔折射率: 78.9622 cm^3
• 极化性: 30.16285 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2