methyl (2R,4S)-4-hydroxy-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 352815
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-26-22(25)21-15-20(24)13-14-23(21)16-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,20-21,24H,13-16H2,1H3/t20-,21+/m0/s1
• InChIKey: YKEDYXNHOZCCMK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[2-(2-phenylethynyl)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[2-(phenylethynyl)benzyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4755583
• LogD (pH = 7.4): 3.1673214
• Log P: 3.1896052
• 摩尔折射率: 96.7606 cm^3
• 极化性: 39.403824 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6