2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(2-methoxyphenyl)acetic acid

• ChemBase编号: 76208
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1c(cccc1)OC)C(=O)O
• Canonical SMILES: COc1ccccc1C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-9-19(10-12-20)15(16(21)22)13-7-5-6-8-14(13)24-4/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• InChIKey: FJQNFLZENGOSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(2-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)piperazin-1-yl](2-methoxyphenyl)acetic acid
• 别名: 2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(2-methoxyphenyl)acetic acid

登记号

• MDL号: MFCD01862500
• PubChem SID: 162041116
• PubChem CID: 2762239

理论计算性质

• Acid pKa: 0.9812153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45848313
• LogD (pH = 7.4): -0.88423485
• Log P: -0.44662252
• 摩尔折射率: 92.6443 cm^3
• 极化性: 36.3476 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true