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

• ChemBase编号: 408266
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(C(=O)C)cc2)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H24N2O5/c1-15-12-23(13-21(26)24(15)18-5-4-6-20(11-18)28-3)22(27)14-29-19-9-7-17(8-10-19)16(2)25/h4-11,15H,12-14H2,1-3H3
• InChIKey: RSEQLXPJEXQXCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.355345
• LogD (pH = 7.4): 1.355345
• Log P: 1.355345
• 摩尔折射率: 107.015 cm^3
• 极化性: 41.43837 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.19
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5