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

• ChemBase编号: 571788
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(CC(=O)O)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-15-21(26)23(18-7-9-19(27-2)10-8-18)12-11-22(15)14-17-5-3-16(4-6-17)13-20(24)25/h3-10,15H,11-14H2,1-2H3,(H,24,25)
• InChIKey: RFKCYCLDFSFORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9328156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27551448
• LogD (pH = 7.4): -0.55549
• Log P: 0.28936192
• 摩尔折射率: 102.3742 cm^3
• 极化性: 39.67237 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: 2.22
• LOG S: -3.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6