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

• ChemBase编号: 718291
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C)CN(C)C
• InChI: InChI=1S/C14H25N5O/c1-5-19-13(10-17(3)4)15-16-14(19)12-6-8-18(9-7-12)11(2)20/h12H,5-10H2,1-4H3
• InChIKey: VIKISPZVTTVHSN-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)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-[5-(1-acetylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7086365
• LogD (pH = 7.4): -0.7248561
• Log P: -0.6740437
• 摩尔折射率: 81.1822 cm^3
• 极化性: 30.292717 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4