4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 424950
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1([C@](CCN(C1)Cc1ccc(C#N)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H24N2O2/c1-16(2)12-19(9-8-17(16,20)13-21-3)11-15-6-4-14(10-18)5-7-15/h4-7,20H,8-9,11-13H2,1-3H3/t17-/m1/s1
• InChIKey: UWSYNVDRLOBRFM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.548409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.790201
• LogD (pH = 7.4): 0.98092955
• Log P: 1.9372667
• 摩尔折射率: 83.739 cm^3
• 极化性: 32.67952 Å^3
• 极化表面积: 56.49 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: 1
• Log P: 1.37
• LOG S: -1.73
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4