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

• ChemBase ID: 862167
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(onc(c1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H23N3O/c1-14-12-17(21-19-14)13-20-11-5-3-7-16(20)9-8-15-6-2-4-10-18-15/h2,4,6,10,12,16H,3,5,7-9,11,13H2,1H3
• InChIKey: XGRJZAZAWMYZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6334685
• LogD (pH = 7.4): 1.1255293
• Log P: 2.354639
• Molar Refractivity: 83.7118 cm^3
• Polarizability: 32.218056 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -0.76
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5