ethyl 4-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 858006
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(c(cnc1)CNC1CCN(C(=O)OCC)CC1)CC(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cncn1CC(C)C
• InChI: InChI=1S/C16H28N4O2/c1-4-22-16(21)19-7-5-14(6-8-19)18-10-15-9-17-12-20(15)11-13(2)3/h9,12-14,18H,4-8,10-11H2,1-3H3
• InChIKey: RSNOFPGRAOAESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0277205
• LogD (pH = 7.4): -0.42662045
• Log P: 1.0309045
• 摩尔折射率: 86.8737 cm^3
• 极化性: 33.703644 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7