methyl 6-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 847280
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ncnc(c1)C(=O)OC
• InChI: InChI=1S/C18H20N4O4/c1-25-17(23)13-3-5-14(6-4-13)21-7-9-22(10-8-21)16-11-15(18(24)26-2)19-12-20-16/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: RYNNNLUMLQVMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-{4-[4-(methoxycarbonyl)phenyl]-1-piperazinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6829095
• LogD (pH = 7.4): 2.6832762
• Log P: 2.683281
• 摩尔折射率: 97.6916 cm^3
• 极化性: 35.949516 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6