2-(4-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 653078
• 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(C1)C)Cc1ccc(OCC(=O)O)cc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-3-7-18(8-4-15)23-11-16(2)22(13-20(23)24)12-17-5-9-19(10-6-17)27-14-21(25)26/h3-10,16H,11-14H2,1-2H3,(H,25,26)
• InChIKey: AXPGLCCPNOQLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1912923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16620089
• LogD (pH = 7.4): -0.58986795
• Log P: 0.21468131
• 摩尔折射率: 102.1173 cm^3
• 极化性: 39.599415 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6