3-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 454391
• Molecular Formular: C21H21F2N3O
• Molecular Mass: 369.4077464
• Monoisotopic Mass: 369.16526875
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1cccnc1)c1cccc(c1F)F
• InChI: InChI=1S/C21H21F2N3O/c1-14-18(25-21(27-14)16-7-4-8-17(22)20(16)23)13-26-11-3-2-9-19(26)15-6-5-10-24-12-15/h4-8,10,12,19H,2-3,9,11,13H2,1H3
• InChIKey: ZGMQZLFWKCBASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0314465
• LogD (pH = 7.4): 3.5945644
• Log P: 3.8646753
• Molar Refractivity: 109.7399 cm^3
• Polarizability: 38.21 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -3.89
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4