1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 325337
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)noc(c1)COc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1noc(c1)COc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-21(20-15-19(28-23-20)16-27-18-8-2-1-3-9-18)25-13-5-4-7-17(25)10-14-24-12-6-11-22-24/h1-3,6,8-9,11-12,15,17H,4-5,7,10,13-14,16H2
• InChIKey: ILWAORHTLBYKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7079747
• LogD (pH = 7.4): 2.7081091
• Log P: 2.7081108
• Molar Refractivity: 116.6231 cm^3
• Polarizability: 39.8471 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -4.5
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7