2-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 357503
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: [C@]1([C@@H](CN(Cc2c(C#N)cccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H24N2O/c1-14-12-20(10-9-18(14,21)17-7-4-8-17)13-16-6-3-2-5-15(16)11-19/h2-3,5-6,14,17,21H,4,7-10,12-13H2,1H3/t14-,18+/m1/s1
• InChIKey: HHIRZVSBIFBYBU-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41625783
• LogD (pH = 7.4): 2.1524794
• Log P: 2.7170365
• 摩尔折射率: 84.8956 cm^3
• 极化性: 33.111732 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.5
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3