1-(3-methoxybenzoyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 380633
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-19-11-5-9-17(13-19)22(26)25-12-6-10-18(15-25)21-20(14-23-24-21)16-7-3-2-4-8-16/h2-5,7-9,11,13-14,18H,6,10,12,15H2,1H3,(H,23,24)
• InChIKey: RGHBECSUZLZASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(3-methoxybenzoyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2197037
• LogD (pH = 7.4): 3.2197688
• Log P: 3.2197697
• Molar Refractivity: 106.8579 cm^3
• Polarizability: 41.523712 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -5.62
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3