1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 540887
• 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)Cc2ncccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccccn1)CN(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-25-17(14-23(2)3)21-22-19(25)15-8-11-24(12-9-15)18(26)13-16-7-5-6-10-20-16/h5-7,10,15H,4,8-9,11-14H2,1-3H3
• InChIKey: KRJRWNIWTFYFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-2-yl)ethanone
• 别名: ({4-ethyl-5-[1-(pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73335415
• LogD (pH = 7.4): 0.2773071
• Log P: 0.328474
• 摩尔折射率: 103.3752 cm^3
• 极化性: 38.98031 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6