1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 637906
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(cc2)C2OCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)C1CCCCO1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H30N2O4/c28-25(17-21-16-22(26-31-21)19-6-2-1-3-7-19)11-13-27(14-12-25)18-20-9-10-24(30-20)23-8-4-5-15-29-23/h1-3,6-7,9-10,16,23,28H,4-5,8,11-15,17-18H2
• InChIKey: IYRLTOAVQPMZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9971581
• LogD (pH = 7.4): 2.649231
• Log P: 3.0246837
• Molar Refractivity: 119.424 cm^3
• Polarizability: 47.11184 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -5.69
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 6