4,4-difluoro-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 605165
• 分子式: C14H15F2N5O
• 平均质量: 307.2986064
• 单一同位素质量: 307.12446657
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C14H15F2N5O/c15-14(16)4-6-20(7-5-14)13(22)19-11-2-1-3-12(8-11)21-10-17-9-18-21/h1-3,8-10H,4-7H2,(H,19,22)
• InChIKey: TWACAGDDMBHHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[3-(1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7936879
• LogD (pH = 7.4): 1.7937837
• Log P: 1.7937857
• 摩尔折射率: 78.5295 cm^3
• 极化性: 28.691523 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2