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

• ChemBase ID: 577435
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4703947
• LogD (pH = 7.4): 2.2420979
• Log P: 3.0248551
• Molar Refractivity: 86.8518 cm^3
• Polarizability: 33.8472 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -2.93
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 4