2-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 577435
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: [C@H]1([C@@](CCN(C1)Cc1c(C#N)cccc1)(O)C)CC(C)C
• Canonical SMILES: N#Cc1ccccc1CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H26N2O/c1-14(2)10-17-13-20(9-8-18(17,3)21)12-16-7-5-4-6-15(16)11-19/h4-7,14,17,21H,8-10,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: LAQASOWRPLCABI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.708825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4703947
• LogD (pH = 7.4): 2.2420979
• Log P: 3.0248551
• 摩尔折射率: 86.8518 cm^3
• 极化性: 33.8472 Å^3
• 极化表面积: 47.26 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.93
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 4