(2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 366046
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cncn1C1CCCCC1)C
• InChI: InChI=1S/C19H34N4/c1-21(2)13-11-17-8-6-7-12-22(17)15-19-14-20-16-23(19)18-9-4-3-5-10-18/h14,16-18H,3-13,15H2,1-2H3
• InChIKey: GVPNXSOARAWYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(3-cyclohexylimidazol-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0184956
• LogD (pH = 7.4): 0.2913492
• Log P: 2.7278578
• 摩尔折射率: 98.0406 cm^3
• 极化性: 38.13879 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: 2.48
• LOG S: -2.63
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6