methyl 6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 520841
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-24-18(23)16-13-17(20-14-19-16)22-9-7-21(8-10-22)11-12-25-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
• InChIKey: KMMKVSSWMMPFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(2-phenoxyethyl)-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): 0.75493777
• LogD (pH = 7.4): 2.2298732
• Log P: 2.4327333
• 摩尔折射率: 95.72 cm^3
• 极化性: 36.235344 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.37
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7