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

• ChemBase ID: 738551
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c(cc(o1)CN1C(CCc2cc(O)ccc2)CCCC1)c1ncccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H25N3O2/c26-19-8-5-6-17(14-19)10-11-18-7-2-4-13-25(18)16-20-15-22(24-27-20)21-9-1-3-12-23-21/h1,3,5-6,8-9,12,14-15,18,26H,2,4,7,10-11,13,16H2
• InChIKey: XSLUQESPUGEZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 3-[2-(1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-piperidinyl)ethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2422043
• LogD (pH = 7.4): 2.813626
• Log P: 4.1687765
• Molar Refractivity: 105.9172 cm^3
• Polarizability: 42.045998 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -2.52
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6