methyl (2R,4S)-1-(4-ethenylbenzoyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 489882
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: N1(C(=O)c2ccc(C=C)cc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C16H19NO4/c1-3-11-4-6-12(7-5-11)15(19)17-9-8-13(18)10-14(17)16(20)21-2/h3-7,13-14,18H,1,8-10H2,2H3/t13-,14+/m0/s1
• InChIKey: FNSJZKGFWCVOPQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(4-ethenylbenzoyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(4-ethenylbenzoyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(4-vinylbenzoyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1618335
• LogD (pH = 7.4): 1.1618335
• Log P: 1.1618335
• 摩尔折射率: 78.9394 cm^3
• 极化性: 30.238386 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.88
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4