(4-methylpentan-2-yl)[1-(piperidin-3-yl)ethyl]amine

• ChemBase编号: 755391
• 分子式: C13H28N2
• 平均质量: 212.37482
• 单一同位素质量: 212.22524891
• SMILES: N(C(C1CNCCC1)C)C(CC(C)C)C
• Canonical SMILES: CC(CC(NC(C1CCCNC1)C)C)C
• InChI: InChI=1S/C13H28N2/c1-10(2)8-11(3)15-12(4)13-6-5-7-14-9-13/h10-15H,5-9H2,1-4H3
• InChIKey: VOSOEWVKROLXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylpentan-2-yl)[1-(piperidin-3-yl)ethyl]amine
• IUPAC传统名: (4-methylpentan-2-yl)[1-(piperidin-3-yl)ethyl]amine
• 别名: (1,3-dimethylbutyl)[1-(3-piperidinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.7874796
• LogD (pH = 7.4): -2.0872366
• Log P: 2.3971055
• 摩尔折射率: 66.8288 cm^3
• 极化性: 27.04461 Å^3
• 极化表面积: 24.06 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: 2
• 质子供体: 2
• Log P: 2.32
• LOG S: -1.72
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 5