2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}(methyl)amino)acetic acid

• ChemBase编号: 309436
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: C(=O)(N1CCC(N(CC(=O)O)C)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-7-5-10(6-8-15)14(4)9-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)
• InChIKey: TWFKYFSKUWRGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}(methyl)amino)acetic acid
• IUPAC传统名: {[1-(tert-butoxycarbonyl)piperidin-4-yl](methyl)amino}acetic acid
• 别名: N-[1-(tert-butoxycarbonyl)-4-piperidinyl]-N-methylglycine

登记号

• CAS号: 1284992-47-7
• MDL号: MFCD16556145

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1356065
• LogD (pH = 7.4): -2.136254
• Log P: -2.1356087
• 摩尔折射率: 71.2242 cm^3
• 极化性: 27.940956 Å^3
• 极化表面积: 70.08 Å^2