1-(3-methoxyphenyl)-6-methyl-4-[2-(4-methylphenoxy)acetyl]piperazin-2-one

• ChemBase编号: 860957
• 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)COc2ccc(cc2)C)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-7-9-18(10-8-15)27-14-21(25)22-12-16(2)23(20(24)13-22)17-5-4-6-19(11-17)26-3/h4-11,16H,12-14H2,1-3H3
• InChIKey: ZEACXOMVZSJBIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3111188
• LogD (pH = 7.4): 2.3111188
• Log P: 2.3111188
• 摩尔折射率: 101.6534 cm^3
• 极化性: 39.45291 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: 4.84
• LOG S: -2.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4