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

• ChemBase ID: 391271
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(Cn3nccc3)cccc2)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-21(27-24-20)19-10-5-6-12-25(19)14-17-8-3-4-9-18(17)15-26-13-7-11-22-26/h3-4,7-9,11,13,16,19H,5-6,10,12,14-15H2,1-2H3
• InChIKey: FRQXLKTZSNOPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7529144
• LogD (pH = 7.4): 4.179673
• Log P: 4.354068
• Molar Refractivity: 118.3855 cm^3
• Polarizability: 40.477554 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.06
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6