(2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid

• ChemBase编号: 821220
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: [C@H]1(N(CC[C@@H](C1)O)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)CCCc1ccccc1
• InChI: InChI=1S/C15H21NO3/c17-13-8-10-16(14(11-13)15(18)19)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: KYCXHONMJYRTCT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8005792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0744478
• LogD (pH = 7.4): -1.0752825
• Log P: -1.0744234
• 摩尔折射率: 73.5109 cm^3
• 极化性: 28.754671 Å^3
• 极化表面积: 60.77 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: 0.71
• LOG S: -3.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5