methyl[(3-methyl-1H-pyrazol-5-yl)methyl][2-(2-methylpiperidin-1-yl)ethyl]amine

• ChemBase编号: 523213
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1([nH]nc(c1)C)CN(CCN1C(C)CCCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C)CCN1CCCCC1C
• InChI: InChI=1S/C14H26N4/c1-12-10-14(16-15-12)11-17(3)8-9-18-7-5-4-6-13(18)2/h10,13H,4-9,11H2,1-3H3,(H,15,16)
• InChIKey: NLWFDOYRPRNGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-5-yl)methyl][2-(2-methylpiperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-2H-pyrazol-3-yl)methyl][2-(2-methylpiperidin-1-yl)ethyl]amine
• 别名: N-methyl-2-(2-methylpiperidin-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.60941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8647417
• LogD (pH = 7.4): -0.5847548
• Log P: 1.5557835
• 摩尔折射率: 77.337 cm^3
• 极化性: 29.643927 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: 2.38
• LOG S: -2.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5