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

• ChemBase ID: 583242
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(onc1C(C)C)C1CN(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-21(27-24-20)19-8-4-10-25(15-19)13-17-6-3-7-18(12-17)14-26-11-5-9-22-26/h3,5-7,9,11-12,16,19H,4,8,10,13-15H2,1-2H3
• InChIKey: MQQSDWLCSNPCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9840538
• LogD (pH = 7.4): 2.7269957
• Log P: 4.0638046
• Molar Refractivity: 118.6415 cm^3
• Polarizability: 40.39996 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: 2.34
• LOG S: -2.85
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6