N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 740414
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)N1CCC(CC1)(F)F)n1cnnc1
• InChI: InChI=1S/C16H19F2N5O/c1-2-12-3-4-13(23-10-19-20-11-23)9-14(12)21-15(24)22-7-5-16(17,18)6-8-22/h3-4,9-11H,2,5-8H2,1H3,(H,21,24)
• InChIKey: ASWVRRZDWCBQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2876425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.155054
• LogD (pH = 7.4): 2.1551874
• Log P: 2.1551898
• 摩尔折射率: 98.8005 cm^3
• 极化性: 32.274406 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3