methyl (2R,4S)-4-hydroxy-1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidine-2-carboxylate

• ChemBase编号: 509310
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H23NO5/c1-11-8-12(4-5-15(11)22-2)9-16(20)18-7-6-13(19)10-14(18)17(21)23-3/h4-5,8,13-14,19H,6-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PTJYXQNRCGYPCV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-methoxy-3-methylphenyl)acetyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76104695
• LogD (pH = 7.4): 0.761047
• Log P: 0.761047
• 摩尔折射率: 84.8089 cm^3
• 极化性: 33.08911 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5