2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 617772
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12n(nc(n1)CC(=O)N1C(c3cc(F)ccc3)CCCC1)c(cc(n2)C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H22FN5O/c1-13-10-14(2)26-20(22-13)23-18(24-26)12-19(27)25-9-4-3-8-17(25)15-6-5-7-16(21)11-15/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3
• InChIKey: NSXGCOACGWSONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(3-fluorophenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(3-fluorophenyl)piperidin-1-yl]ethanone
• 别名: 2-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4998405
• LogD (pH = 7.4): 3.4998407
• Log P: 3.4998407
• 摩尔折射率: 112.5714 cm^3
• 极化性: 37.688812 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3