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

• ChemBase ID: 460361
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(noc1C1CCN(Cc2cc(n3nccc3)ccc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)19-22-20(26-23-19)17-7-11-24(12-8-17)14-16-5-3-6-18(13-16)25-10-4-9-21-25/h3-6,9-10,13,15,17H,7-8,11-12,14H2,1-2H3
• InChIKey: JGBPIFAUEPRZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0616663
• LogD (pH = 7.4): 2.8521075
• Log P: 3.8436003
• Molar Refractivity: 103.6412 cm^3
• Polarizability: 39.31624 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -2.95
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5