1-[(3-phenoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 580833
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1([nH]ncc1)C1CN(Cc2cc(Oc3ccccc3)ccc2)CCC1
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C21H23N3O/c1-2-8-19(9-3-1)25-20-10-4-6-17(14-20)15-24-13-5-7-18(16-24)21-11-12-22-23-21/h1-4,6,8-12,14,18H,5,7,13,15-16H2,(H,22,23)
• InChIKey: RPOZBKSVZOZIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-phenoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(3-phenoxyphenyl)methyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(3-phenoxybenzyl)-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74626595
• LogD (pH = 7.4): 2.397448
• Log P: 3.873907
• Molar Refractivity: 101.1702 cm^3
• Polarizability: 38.848377 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -4.43
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5