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

• ChemBase编号: 410773
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCCCC1)CN(C)C
• InChI: InChI=1S/C19H34N6O/c1-4-25-17(14-22(2)3)20-21-19(25)16-8-12-24(13-9-16)18(26)15-23-10-6-5-7-11-23/h16H,4-15H2,1-3H3
• InChIKey: OSPBGUPNBPBJEV-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-(piperidin-1-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-(piperidin-1-yl)ethanone
• 别名: ({4-ethyl-5-[1-(piperidin-1-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): -3.3747058
• LogD (pH = 7.4): -0.63469905
• Log P: 0.067820884
• 摩尔折射率: 106.7532 cm^3
• 极化性: 40.291813 Å^3
• 极化表面积: 57.5 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: 1.41
• LOG S: -3.05
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6