2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase ID: 849933
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(noc(c1)C)C1N(Cc2c(Cn3nccc3)cccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N4O/c1-16-13-19(22-25-16)20-9-4-5-11-23(20)14-17-7-2-3-8-18(17)15-24-12-6-10-21-24/h2-3,6-8,10,12-13,20H,4-5,9,11,14-15H2,1H3
• InChIKey: NLCMOCCISSKSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 2-(5-methyl-1,2-oxazol-3-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• Synonyms: 2-(5-methylisoxazol-3-yl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5197754
• LogD (pH = 7.4): 3.1521769
• Log P: 3.4993498
• Molar Refractivity: 110.6861 cm^3
• Polarizability: 37.67071 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.56
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5