methyl (2R,4S)-1-(2,2-diphenylethyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 787095
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-25-21(24)20-14-18(23)12-13-22(20)15-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,23H,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: XLPBVUSNUCSVEK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-(2,2-diphenylethyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-(2,2-diphenylethyl)-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(2,2-diphenylethyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99446136
• LogD (pH = 7.4): 2.5719469
• Log P: 2.8559737
• 摩尔折射率: 98.2456 cm^3
• 极化性: 38.60362 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: 2.74
• LOG S: -3.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6