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

• ChemBase编号: 686234
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)11-16-21-22-17(24(16)3)12-6-8-25(9-7-12)18(26)13-4-5-14(19)15(20)10-13/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: WVIOHKDYHFQHJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.46
• 极化表面积: 54.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06983372
• LogD (pH = 7.4): 1.0573874
• Log P: 1.1087266
• 摩尔折射率: 97.5369 cm^3
• 极化性: 35.394077 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4