1-(3-methoxyphenyl)-4-[2-(2-methoxyphenyl)acetyl]-6-methylpiperazin-2-one

• ChemBase编号: 513349
• 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(=O)Cc2c(OC)cccc2)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-15-13-22(20(24)11-16-7-4-5-10-19(16)27-3)14-21(25)23(15)17-8-6-9-18(12-17)26-2/h4-10,12,15H,11,13-14H2,1-3H3
• InChIKey: RJMLFIWXOJENLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[2-(2-methoxyphenyl)acetyl]-6-methylpiperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[2-(2-methoxyphenyl)acetyl]-6-methylpiperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(2-methoxyphenyl)acetyl]-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.27503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9574624
• LogD (pH = 7.4): 1.9574624
• Log P: 1.9574624
• 摩尔折射率: 101.8352 cm^3
• 极化性: 39.526615 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3