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

• ChemBase编号: 504692
• 分子式: C13H26N6
• 平均质量: 266.38574
• 单一同位素质量: 266.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)CN(C)C)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C13H26N6/c1-17(2)10-12-15-16-13(18(12)3)11-4-7-19(8-5-11)9-6-14/h11H,4-10,14H2,1-3H3
• InChIKey: HZIOQIQDJYYERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanamine
• 别名: ({5-[1-(2-aminoethyl)piperidin-4-yl]-4-methyl-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: 1
• LogD (pH = 5.5): -6.0000753
• LogD (pH = 7.4): -3.1303723
• Log P: -1.0547298
• 摩尔折射率: 80.1122 cm^3
• 极化性: 30.208935 Å^3
• 极化表面积: 63.21 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: 1
• Log P: -0.46
• LOG S: 0.26
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5