benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate

• ChemBase编号: 61569
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CCC(CC1)(CNc1ccccc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)CNc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-19(25-15-17-7-3-1-4-8-17)22-13-11-20(24,12-14-22)16-21-18-9-5-2-6-10-18/h1-10,21,24H,11-16H2
• InChIKey: JFFNFUMDVAEEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate
• 别名: benzyl 4-hydroxy-4-[(phenylamino)methyl]piperidine-1-carboxylate; Benzyl 4-hydroxy-4-[(phenylamino)methyl]-piperidine-1-carboxylate

登记号

• MDL号: MFCD19686119
• PubChem SID: 162027310
• PubChem CID: 20286530

理论计算性质

• Acid pKa: 14.323296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2577171
• LogD (pH = 7.4): 2.276905
• Log P: 2.2771554
• 摩尔折射率: 98.3922 cm^3
• 极化性: 37.582367 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Gum °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%