(2R,4S)-4-hydroxy-1-(2-phenylethyl)piperidine-2-carboxylic acid

• ChemBase编号: 517356
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)CCc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-12-7-9-15(13(10-12)14(17)18)8-6-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: BZIDLYFZABDERB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(2-phenylethyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(2-phenylethyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(2-phenylethyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8034207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5191497
• LogD (pH = 7.4): -1.5197754
• Log P: -1.5191193
• 摩尔折射率: 68.9099 cm^3
• 极化性: 26.914764 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 0.33
• LOG S: -3.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4