5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-3-ol

• ChemBase ID: 726088
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)cc(no1)O
• Canonical SMILES: Oc1noc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C16H19N3O3/c20-15-11-14(22-18-15)16(21)19-10-4-2-6-13(19)8-7-12-5-1-3-9-17-12/h1,3,5,9,11,13H,2,4,6-8,10H2,(H,18,20)
• InChIKey: OFUQWLJNPRHCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-3-ol
• Synonyms: 5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.5650325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4864954
• LogD (pH = 7.4): 0.2314038
• Log P: 1.5812942
• Molar Refractivity: 81.7438 cm^3
• Polarizability: 30.65761 Å^3
• Polar Surface Area: 79.46 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: 0.63
• LOG S: -0.64
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4