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

• ChemBase编号: 617849
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)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)c1ccccc1C
• InChI: InChI=1S/C21H23NO4/c1-14-5-3-4-6-18(14)15-7-9-16(10-8-15)20(24)22-12-11-17(23)13-19(22)21(25)26-2/h3-10,17,19,23H,11-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: LTJKZOKYGLCZNT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[4-(2-methylphenyl)benzoyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[4-(2-methylphenyl)benzoyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(2'-methylbiphenyl-4-yl)carbonyl]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): 2.5857782
• LogD (pH = 7.4): 2.5857782
• Log P: 2.5857782
• 摩尔折射率: 99.4305 cm^3
• 极化性: 39.412373 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: 2.02
• LOG S: -3.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4