1-[(2S)-2-hydroxy-2-phenylacetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 763671
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)[C@H](c1ccccc1)O
• Canonical SMILES: O[C@H](C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO5/c22-17(15-7-3-1-4-8-15)18(23)21-13-11-20(12-14-21,19(24)25)26-16-9-5-2-6-10-16/h1-10,17,22H,11-14H2,(H,24,25)/t17-/m0/s1
• InChIKey: CPYPULKJAKJDQO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2S)-2-hydroxy-2-phenylacetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6009643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5913727E-4
• LogD (pH = 7.4): -1.4481199
• Log P: 1.8945868
• 摩尔折射率: 94.428 cm^3
• 极化性: 36.95762 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5