4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile

• ChemBase编号: 436398
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(C#N)(CCN1C[C@@H]([C@](CC1)(O)C)O)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C22H26N2O2/c1-21(26)12-14-24(16-20(21)25)15-13-22(17-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,25-26H,12-16H2,1H3/t20-,21-/m0/s1
• InChIKey: WYRMBKUQFMGZPG-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
• 别名: 4-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile

理论计算性质

JChem

• Acid pKa: 13.480216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09862369
• LogD (pH = 7.4): 1.6754514
• Log P: 2.5267258
• 摩尔折射率: 113.7259 cm^3
• 极化性: 40.2197 Å^3
• 极化表面积: 67.49 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: 2.96
• LOG S: -3.54
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 5