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

• ChemBase编号: 76207
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-13-5-7-14(8-6-13)15(16(21)22)19-9-11-20(12-10-19)17(23)24-18(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• InChIKey: CLCQDAVXBHICCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(4-methylphenyl)acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)piperazin-1-yl](4-methylphenyl)acetic acid
• 别名: [4-(tert-Butoxycarbonyl)piperazin-1-yl](4-methylphenyl)acetic acid; Piperazin-4-yl(4-methylphenyl)acetic acid, N1-BOC protected

登记号

• MDL号: MFCD01862501
• PubChem SID: 162041115
• PubChem CID: 2762229

理论计算性质

• Acid pKa: 1.1922569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17839737
• LogD (pH = 7.4): -0.02566405
• Log P: 0.18143879
• 摩尔折射率: 91.2223 cm^3
• 极化性: 35.57094 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant