ethyl 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 421072
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-4-16-14-18(21-15(3)20-16)23-8-6-17(7-9-23)22-10-12-24(13-11-22)19(25)26-5-2/h14,17H,4-13H2,1-3H3
• InChIKey: VPQBRAWGJKHYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.81
• LOG S: -2.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.6829869
• LogD (pH = 7.4): 2.0170743
• Log P: 2.3648705
• 摩尔折射率: 103.4518 cm^3
• 极化性: 39.12351 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0