1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 820638
• 分子式: C15H17F2N5O
• 平均质量: 321.3251864
• 单一同位素质量: 321.14011663
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cn1cncn1
• InChI: InChI=1S/C15H17F2N5O/c16-13-4-3-11(6-14(13)17)20-12-2-1-5-21(7-12)15(23)8-22-10-18-9-19-22/h3-4,6,9-10,12,20H,1-2,5,7-8H2
• InChIKey: UTFYHVVCXKMBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8451879
• LogD (pH = 7.4): 0.8582771
• Log P: 0.8584465
• 摩尔折射率: 93.7625 cm^3
• 极化性: 29.839085 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4