methyl (2R,4S)-4-hydroxy-1-(oxan-4-ylmethyl)piperidine-2-carboxylate

• ChemBase编号: 838227
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)CC1CCOCC1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1CC1CCOCC1
• InChI: InChI=1S/C13H23NO4/c1-17-13(16)12-8-11(15)2-5-14(12)9-10-3-6-18-7-4-10/h10-12,15H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: XEAKAWPZDRJITA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(oxan-4-ylmethyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(oxan-4-ylmethyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(tetrahydro-2H-pyran-4-ylmethyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2518637
• LogD (pH = 7.4): -0.6037084
• Log P: -0.23415044
• 摩尔折射率: 67.6049 cm^3
• 极化性: 26.856407 Å^3
• 极化表面积: 59.0 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: 1
• Log P: -0.54
• LOG S: 0.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4