2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

• ChemBase ID: 367709
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N#CC(c1ccc(c2nccc(c2)CO)cc1)(C)C
• Canonical SMILES: OCc1ccnc(c1)c1ccc(cc1)C(C#N)(C)C
• InChI: InChI=1S/C16H16N2O/c1-16(2,11-17)14-5-3-13(4-6-14)15-9-12(10-19)7-8-18-15/h3-9,19H,10H2,1-2H3
• InChIKey: UYNZJTSVWVAXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• IUPAC Traditional name: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• Synonyms: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.78915
• LogD (pH = 7.4): 2.8156476
• Log P: 2.8159971
• Molar Refractivity: 74.8436 cm^3
• Polarizability: 30.081419 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.48
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 3