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

• ChemBase ID: 392067
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1c(occ1CN1C(c2cnccc2)CCCC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C17H23N3O/c1-13(2)17-19-15(12-21-17)11-20-9-4-3-7-16(20)14-6-5-8-18-10-14/h5-6,8,10,12-13,16H,3-4,7,9,11H2,1-2H3
• InChIKey: NZWSXICDASRFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4714466
• LogD (pH = 7.4): 2.6379037
• Log P: 2.7215266
• Molar Refractivity: 82.6979 cm^3
• Polarizability: 32.28922 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: 1.53
• LOG S: -0.28
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4