2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 776472
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCn1cncn1)c1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN6O/c1-22(2)17(15-4-3-5-16(19)12-15)18(26)24-9-6-23(7-10-24)8-11-25-14-20-13-21-25/h3-5,12-14,17H,6-11H2,1-2H3
• InChIKey: AEEWVRTWXJFXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: (1-(3-fluorophenyl)-2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4455478
• LogD (pH = 7.4): 0.6048818
• Log P: 0.7778745
• 摩尔折射率: 110.4792 cm^3
• 极化性: 37.394657 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6