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

• ChemBase编号: 740112
• 分子式: C15H17F2N5O
• 平均质量: 321.3251864
• 单一同位素质量: 321.14011663
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C15H17F2N5O/c1-21-10-18-20-13(21)11-2-4-12(5-3-11)19-14(23)22-8-6-15(16,17)7-9-22/h2-5,10H,6-9H2,1H3,(H,19,23)
• InChIKey: PCTCJUVJJUEXRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5636754
• LogD (pH = 7.4): 1.5640061
• Log P: 1.5640115
• 摩尔折射率: 94.163 cm^3
• 极化性: 30.446583 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: 1.14
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2