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

• ChemBase编号: 454643
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: Cc1c(CN2CCNC(=O)C2CC(=O)O)ccc(c1C)OC
• InChI: InChI=1S/C16H22N2O4/c1-10-11(2)14(22-3)5-4-12(10)9-18-7-6-17-16(21)13(18)8-15(19)20/h4-5,13H,6-9H2,1-3H3,(H,17,21)(H,19,20)
• InChIKey: AVYANKXIERHYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3858547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0514436
• LogD (pH = 7.4): -1.6067709
• Log P: -1.044292
• 摩尔折射率: 82.5101 cm^3
• 极化性: 31.811266 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5