(1H-imidazol-2-ylmethyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine

• ChemBase编号: 826139
• 分子式: C13H24N4
• 平均质量: 236.35646
• 单一同位素质量: 236.20009679
• SMILES: n1c([nH]cc1)CN(CCN1C(C)CCCC1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CCN1CCCCC1C
• InChI: InChI=1S/C13H24N4/c1-12-5-3-4-8-17(12)10-9-16(2)11-13-14-6-7-15-13/h6-7,12H,3-5,8-11H2,1-2H3,(H,14,15)
• InChIKey: WAFVKTTVUSCPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[2-(2-methylpiperidin-1-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 12.619031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7164905
• LogD (pH = 7.4): -0.91662717
• Log P: 1.1549246
• 摩尔折射率: 71.4624 cm^3
• 极化性: 27.888445 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.49
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5