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

• ChemBase编号: 684292
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)C(Nc2ccccc2)(C)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,18-12-7-5-4-6-8-12)16(22)19-10-9-13(20)11-14(19)15(21)23-3/h4-8,13-14,18,20H,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UWLHAVCTIPTTDZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71955514
• LogD (pH = 7.4): 0.71983653
• Log P: 0.71984017
• 摩尔折射率: 87.4825 cm^3
• 极化性: 33.615997 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5