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

• ChemBase编号: 515220
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ncc(cc2F)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C17H22F2N6O/c1-23(2)10-14-21-22-16(24(14)3)11-5-4-6-25(9-11)17(26)15-13(19)7-12(18)8-20-15/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: GRVOHOUUSPHVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(3,5-difluoropyridin-2-yl)carbonyl]piperidin-3-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): -0.6048413
• LogD (pH = 7.4): 0.381625
• Log P: 0.43281198
• 摩尔折射率: 94.854 cm^3
• 极化性: 34.562515 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: -0.63
• LOG S: -2.63
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4