{1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 500590
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-15-16-8-11-23(12-9-16)18-7-4-10-24(14-18)21(26)19-13-20(27-22-19)17-5-2-1-3-6-17/h1-3,5-6,13,16,18,25H,4,7-12,14-15H2
• InChIKey: YSINPPCRPLXCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• Synonyms: {1'-[(5-phenyl-3-isoxazolyl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8617078
• LogD (pH = 7.4): 0.910303
• Log P: 1.8517299
• Molar Refractivity: 104.7861 cm^3
• Polarizability: 41.05329 Å^3
• Polar Surface Area: 69.81 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: 0.52
• LOG S: -2.34
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4