1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine

• ChemBase编号: 572838
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(NC(CC(C)C)C)CC2)cc1
• Canonical SMILES: CC(CC(NC1CCN(CC1)c1ccc(cc1)n1ccnc1C)C)C
• InChI: InChI=1S/C21H32N4/c1-16(2)15-17(3)23-19-9-12-24(13-10-19)20-5-7-21(8-6-20)25-14-11-22-18(25)4/h5-8,11,14,16-17,19,23H,9-10,12-13,15H2,1-4H3
• InChIKey: OBBGOLHNUNKSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine
• 别名: N-(1,3-dimethylbutyl)-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76753956
• LogD (pH = 7.4): 0.5465698
• Log P: 3.63877
• 摩尔折射率: 115.8731 cm^3
• 极化性: 41.42071 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.19
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6