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

• ChemBase ID: 791717
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(noc(c1)C)C1N(Cc2cc(OCc3ncccc3)ccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-17-13-21(24-27-17)22-10-3-5-12-25(22)15-18-7-6-9-20(14-18)26-16-19-8-2-4-11-23-19/h2,4,6-9,11,13-14,22H,3,5,10,12,15-16H2,1H3
• InChIKey: VSJDHBRWSXJDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.127463
• LogD (pH = 7.4): 3.5879667
• Log P: 3.777618
• Molar Refractivity: 105.5668 cm^3
• Polarizability: 40.7194 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.59
• LOG S: -1.75
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6