4-[2-(3-methoxyphenyl)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 451590
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(OC)ccc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-15-7-4-5-10-19(15)23-13-16(2)22(14-21(23)25)20(24)12-17-8-6-9-18(11-17)26-3/h4-11,16H,12-14H2,1-3H3
• InChIKey: QKHMBLZDFOZZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-methoxyphenyl)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3-methoxyphenyl)acetyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289292
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.628555
• LogD (pH = 7.4): 2.628555
• Log P: 2.628555
• 摩尔折射率: 100.4132 cm^3
• 极化性: 38.768112 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4