methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][2-methyl-2-(piperidin-1-yl)propyl]amine

• ChemBase编号: 788744
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1(c(ncc1)CCCN(CC(N1CCCCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCCCC1)(C)C)CCCc1nccn1C
• InChI: InChI=1S/C17H32N4/c1-17(2,21-12-6-5-7-13-21)15-19(3)11-8-9-16-18-10-14-20(16)4/h10,14H,5-9,11-13,15H2,1-4H3
• InChIKey: WNUPUZJUWHRUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][2-methyl-2-(piperidin-1-yl)propyl]amine
• IUPAC传统名: methyl[2-methyl-2-(piperidin-1-yl)propyl][3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N,2-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): -3.0231524
• LogD (pH = 7.4): -0.83887887
• Log P: 2.1848514
• 摩尔折射率: 90.4517 cm^3
• 极化性: 35.10824 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7