3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 602864
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c(noc1C)C1CN(Cc2c(cc(n3nccc3)cc2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-11-18(24-10-4-8-20-24)7-6-16(14)12-23-9-3-5-17(13-23)19-21-15(2)25-22-19/h4,6-8,10-11,17H,3,5,9,12-13H2,1-2H3
• InChIKey: CHDDFMXUCDERLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.396244 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29270038
• LogD (pH = 7.4): 2.0539312
• Log P: 3.3037152
• Molar Refractivity: 99.327 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -2.57