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

• ChemBase编号: 41506
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(NC1CCN(C(C(=O)OC)c2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-15-10-12-21(13-11-15)16(17(22)24-4)14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,23)
• InChIKey: ZBZCXRUKPZPMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-phenylacetate
• IUPAC传统名: methyl 2-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-2-phenylacetate
• 别名: methyl 2-{4-[(tert-butoxycarbonyl)amino]piperidino}-2-phenylacetate; Methyl 2-{4-[(tert-butoxycarbonyl)amino]-piperidino}-2-phenylacetate

登记号

• MDL号: MFCD09152694
• PubChem SID: 162046269
• PubChem CID: 24213736

理论计算性质

• Acid pKa: 14.992748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6058803
• LogD (pH = 7.4): 2.421841
• Log P: 2.4537513
• 摩尔折射率: 95.4545 cm^3
• 极化性: 37.734562 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 104 - 106 °C; 104-106°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%