(2R,4S)-1-(2,2-diphenylacetyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 653806
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21NO4/c22-16-11-12-21(17(13-16)20(24)25)19(23)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: CMXNNHKXLGLTCN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9774737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40507245
• LogD (pH = 7.4): -1.2356546
• Log P: 1.9361931
• 摩尔折射率: 93.2049 cm^3
• 极化性: 36.263607 Å^3
• 极化表面积: 77.84 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: 2.39
• LOG S: -3.71
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4