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

• ChemBase编号: 826169
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: n1n(cc(c1)CCN(CC(N1CCCCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCCCC1)(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H30N4/c1-16(2,20-9-6-5-7-10-20)14-18(3)11-8-15-12-17-19(4)13-15/h12-13H,5-11,14H2,1-4H3
• InChIKey: VSXTYQBWGIWZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8917542
• LogD (pH = 7.4): -0.4900395
• Log P: 2.1973262
• 摩尔折射率: 97.4772 cm^3
• 极化性: 33.2561 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6