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

• ChemBase编号: 640400
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: n1(c(ncc1)C)CCN(CC(N1CCCCC1)(C)C)C
• Canonical SMILES: CN(CC(N1CCCCC1)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C16H30N4/c1-15-17-8-11-19(15)13-12-18(4)14-16(2,3)20-9-6-5-7-10-20/h8,11H,5-7,9-10,12-14H2,1-4H3
• InChIKey: FRKXTGBFVKDUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][2-methyl-2-(piperidin-1-yl)propyl]amine
• IUPAC传统名: methyl[2-methyl-2-(piperidin-1-yl)propyl][2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N,2-dimethyl-N-[2-(2-methyl-1H-imidazol-1-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): -3.068606
• LogD (pH = 7.4): -1.0656252
• Log P: 1.7863234
• 摩尔折射率: 85.5874 cm^3
• 极化性: 33.263336 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: 2.14
• LOG S: -2.05
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6