ethyl 4-{[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 383481
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2CCC(NC3CCN(C(=O)OCC)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ncncc1CCC
• InChI: InChI=1S/C20H33N5O2/c1-3-5-16-14-21-15-22-19(16)24-10-6-17(7-11-24)23-18-8-12-25(13-9-18)20(26)27-4-2/h14-15,17-18,23H,3-13H2,1-2H3
• InChIKey: DFZHTQXVKIPPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3438064
• LogD (pH = 7.4): -0.7987164
• Log P: 2.0283532
• 摩尔折射率: 107.9585 cm^3
• 极化性: 41.038994 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.65
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7