({5-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 824579
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(c(F)ccc2)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)11-15-21-22-17(24(15)3)12-6-5-9-25(10-12)18(26)13-7-4-8-14(19)16(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3
• InChIKey: DJVLBTLIRNOVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22698076
• LogD (pH = 7.4): 1.2134471
• Log P: 1.2646341
• 摩尔折射率: 97.3829 cm^3
• 极化性: 35.396114 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4