3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 357285
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-14(2)18-22-19(27-23-18)16-7-4-10-24(13-16)20(26)15-6-3-8-17(12-15)25-11-5-9-21-25/h3,5-6,8-9,11-12,14,16H,4,7,10,13H2,1-2H3
• InChIKey: HTNHOYGLAWPBRH-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-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.306348
• LogD (pH = 7.4): 3.3064046
• Log P: 3.3064053
• Molar Refractivity: 103.8163 cm^3
• Polarizability: 38.87055 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4