methyl (2R,4S)-1-[2-(benzyloxy)ethyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 592874
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: [C@H]1(N(CC[C@@H](C1)O)CCOCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1CCOCc1ccccc1
• InChI: InChI=1S/C16H23NO4/c1-20-16(19)15-11-14(18)7-8-17(15)9-10-21-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ZJJNVWSUQGYAOT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[2-(benzyloxy)ethyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[2-(benzyloxy)ethyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[2-(benzyloxy)ethyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18201861
• LogD (pH = 7.4): 0.9903327
• Log P: 1.0215603
• 摩尔折射率: 79.9675 cm^3
• 极化性: 31.62047 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7