2-(2-methoxyphenyl)-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 432969
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(c2c(OC)cccc2)C(=O)O)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-27-16-7-5-6-15(12-16)13-22-10-11-23(14-19(22)24)20(21(25)26)17-8-3-4-9-18(17)28-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,25,26)
• InChIKey: WZUBFWPVUPPCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: (2-methoxyphenyl)({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• 别名: [4-(3-methoxybenzyl)-3-oxopiperazin-1-yl](2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7551248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15710503
• LogD (pH = 7.4): -1.3158561
• Log P: 0.8355925
• 摩尔折射率: 103.7008 cm^3
• 极化性: 40.37563 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.4
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7