methyl (2R,4S)-1-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 689512
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-25-21(24)20-13-18(23)10-11-22(20)14-17-8-5-9-19(12-17)26-15-16-6-3-2-4-7-16/h2-9,12,18,20,23H,10-11,13-15H2,1H3/t18-,20+/m0/s1
• InChIKey: XURZKBIQRPLZJX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[3-(benzyloxy)benzyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9474586
• LogD (pH = 7.4): 2.614633
• Log P: 2.6353376
• 摩尔折射率: 99.9998 cm^3
• 极化性: 39.34564 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: 2.73
• LOG S: -3.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7