4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 585719
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(CCN(C1C)C(=O)COCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-16-21(25)23(18-8-10-19(26-2)11-9-18)13-12-22(16)20(24)15-27-14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
• InChIKey: IJJNUQXLRUBNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(benzyloxy)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(benzyloxy)acetyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.322714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9833347
• LogD (pH = 7.4): 1.9833347
• Log P: 1.9833347
• 摩尔折射率: 101.7912 cm^3
• 极化性: 39.539898 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