({4-ethyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 422737
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(nc1)C)CN(C)C
• InChI: InChI=1S/C19H28N6O/c1-5-25-17(13-23(3)4)21-22-18(25)15-8-10-24(11-9-15)19(26)16-7-6-14(2)20-12-16/h6-7,12,15H,5,8-11,13H2,1-4H3
• InChIKey: UNFFSVXRCSFBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(6-methylpyridin-3-yl)carbonyl]piperidin-4-yl}-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): -0.9694775
• LogD (pH = 7.4): 0.04264163
• Log P: 0.09382845
• 摩尔折射率: 104.2873 cm^3
• 极化性: 38.692265 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5