dimethyl(3-{2-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 847268
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2(C)CCCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-21(10-5-4-6-11-21)20(26)25-15-8-18(9-16-25)19-22-12-17-24(19)14-7-13-23(2)3/h12,17-18H,4-11,13-16H2,1-3H3
• InChIKey: BDUUHZIDNZONIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4338281
• LogD (pH = 7.4): 0.39156827
• Log P: 2.6631575
• 摩尔折射率: 106.9354 cm^3
• 极化性: 41.487114 Å^3
• 极化表面积: 41.37 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: 2.84
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6