2-{4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl}acetic acid

• ChemBase编号: 802687
• 分子式: C12H22N2O4
• 平均质量: 258.31408
• 单一同位素质量: 258.15795719
• SMILES: C1(CN(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
• Canonical SMILES: OC(=O)CN1CCN(C(C1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-9-7-13(8-10(15)16)5-6-14(9)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
• InChIKey: BASWBFJSUVXIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-3-methylpiperazin-1-yl]acetic acid
• 别名: 4-CARBOXYMETHYL-2-METHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 1.1329678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8764862
• LogD (pH = 7.4): -2.0053506
• Log P: -1.8749856
• 摩尔折射率: 66.242 cm^3
• 极化性: 26.11181 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%