propan-2-yl 4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxylate

• ChemBase编号: 692372
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)OC(C)C)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)OC(C)C
• InChI: InChI=1S/C16H22N2O4/c1-11(2)22-16(20)17-9-10-18(15(19)12(17)3)13-5-7-14(21-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: UFJUSKDWGHIFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxylate
• IUPAC传统名: isopropyl 4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxylate
• 别名: isopropyl 4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.243847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8256572
• LogD (pH = 7.4): 1.8256572
• Log P: 1.8256572
• 摩尔折射率: 81.5162 cm^3
• 极化性: 31.817698 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4