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

• ChemBase编号: 689667
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)Cn1cncn1
• InChI: InChI=1S/C17H20F2N4O/c18-15-6-5-13(8-16(15)19)3-4-14-2-1-7-22(9-14)17(24)10-23-12-20-11-21-23/h5-6,8,11-12,14H,1-4,7,9-10H2
• InChIKey: PDJHETIHFGDIIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3564587
• LogD (pH = 7.4): 2.3566606
• Log P: 2.3566632
• 摩尔折射率: 98.1791 cm^3
• 极化性: 32.243958 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5