methyl (2R,4S)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 692742
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1O
• InChI: InChI=1S/C14H19NO4/c1-19-14(18)12-8-11(16)6-7-15(12)9-10-4-2-3-5-13(10)17/h2-5,11-12,16-17H,6-9H2,1H3/t11-,12+/m0/s1
• InChIKey: OVMYWGFKONNLGP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(2-hydroxyphenyl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(2-hydroxybenzyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.749461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6992591
• LogD (pH = 7.4): 0.6057307
• Log P: 0.6465509
• 摩尔折射率: 70.9049 cm^3
• 极化性: 27.861214 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: 0.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4