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

• ChemBase编号: 522947
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(ccn1)C)C(NC1CCN(C(=O)OCC)CC1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C16H28N4O2/c1-4-6-14(15-17-9-12-19(15)3)18-13-7-10-20(11-8-13)16(21)22-5-2/h9,12-14,18H,4-8,10-11H2,1-3H3
• InChIKey: CIEBWTZIDYUVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(1-methyl-1H-imidazol-2-yl)butyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(1-methylimidazol-2-yl)butyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(1-methyl-1H-imidazol-2-yl)butyl]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): -1.1962855
• LogD (pH = 7.4): 0.44732162
• Log P: 1.4756219
• 摩尔折射率: 86.1979 cm^3
• 极化性: 33.70447 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: 1.56
• LOG S: -1.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7