4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 762947
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-16-12-23(18-8-10-19(26-2)11-9-18)20(24)13-22(16)21(25)15-27-14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
• InChIKey: NRQVFNIMGBISHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(benzyloxy)acetyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2940645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8311455
• LogD (pH = 7.4): 1.8311454
• Log P: 1.8311455
• 摩尔折射率: 101.7161 cm^3
• 极化性: 39.539917 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6