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

• ChemBase ID: 402609
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(onc(c1)C)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C16H21N3O2/c1-12-10-14(21-18-12)11-19-8-5-13(6-9-19)16(20)15-4-2-3-7-17-15/h2-4,7,10,13,16,20H,5-6,8-9,11H2,1H3
• InChIKey: QJXLIJLFLKCVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2713176
• LogD (pH = 7.4): 0.45415786
• Log P: 0.9094485
• Molar Refractivity: 80.7328 cm^3
• Polarizability: 31.071333 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: 0.54
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4