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

• ChemBase编号: 483217
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CCc1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C17H23NO4/c1-12-3-5-13(6-4-12)7-8-16(20)18-10-9-14(19)11-15(18)17(21)22-2/h3-6,14-15,19H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BISMESTWONCRRA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3632869
• LogD (pH = 7.4): 1.363287
• Log P: 1.363287
• 摩尔折射率: 82.9467 cm^3
• 极化性: 32.386925 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.25
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5