2-{5-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetic acid

• ChemBase编号: 592631
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CN(Cc2cc(OCC(=O)O)c(cc2)OC)CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O5/c1-26-17-8-7-15(11-18(17)27-14-20(24)25)12-21-9-10-22(19(23)13-21)16-5-3-2-4-6-16/h7-8,11,16H,2-6,9-10,12-14H2,1H3,(H,24,25)
• InChIKey: IESRXHWFVYQEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetic acid
• IUPAC传统名: 5-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxyacetic acid
• 别名: {5-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-methoxyphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2523518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63439
• LogD (pH = 7.4): -1.5778809
• Log P: -0.5071845
• 摩尔折射率: 100.3571 cm^3
• 极化性: 39.28388 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: 1.84
• LOG S: -3.52
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7