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

• ChemBase编号: 811719
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N(C(=O)OC(C)(C)C)C(C1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(C1CCN(CC1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-16(17(22)24-4)14-10-12-21(13-11-14)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,20,23)
• InChIKey: KDUSAKXYPXFJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(1-phenylpiperidin-4-yl)acetate
• IUPAC传统名: methyl 2-[(tert-butoxycarbonyl)amino]-2-(1-phenylpiperidin-4-yl)acetate
• 别名: TERT-BUTYL (METHOXYCARBONYL)(1-PHENYLPIPERIDIN-4-YL)METHYLCARBAMATE

理论计算性质

• Acid pKa: 13.627035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.776072
• LogD (pH = 7.4): 3.0754635
• Log P: 3.0809994
• 摩尔折射率: 96.1584 cm^3
• 极化性: 37.35953 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

产品相关信息

• 纯度: 98%