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

• ChemBase编号: 738516
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(cc2F)F)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C17H22F2N6O/c1-23(2)10-14-21-22-16(24(14)3)11-4-6-25(7-5-11)17(26)15-13(19)8-12(18)9-20-15/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: IYVFNGOYLLLXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7619883
• LogD (pH = 7.4): 0.22556521
• Log P: 0.27690452
• 摩尔折射率: 95.008 cm^3
• 极化性: 34.562595 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4