methyl[(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 578995
• 分子式: C13H24N4
• 平均质量: 236.35646
• 单一同位素质量: 236.20009679
• SMILES: c1(cn(nc1)C)CN(CCN1CCCCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CCN1CCCCC1
• InChI: InChI=1S/C13H24N4/c1-15(11-13-10-14-16(2)12-13)8-9-17-6-4-3-5-7-17/h10,12H,3-9,11H2,1-2H3
• InChIKey: WFVSMZSMRVLAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.176022
• LogD (pH = 7.4): -0.6907209
• Log P: 1.2115133
• 摩尔折射率: 83.6652 cm^3
• 极化性: 27.798136 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5