3-(3-methylphenyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 574312
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-16-7-5-10-18(13-16)19-11-6-12-25(15-19)22(26)20-14-23-24-21(20)17-8-3-2-4-9-17/h2-5,7-10,13-14,19H,6,11-12,15H2,1H3,(H,23,24)
• InChIKey: BCSHRHVTZZUDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-methylphenyl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-(3-methylphenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.809271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4710336
• LogD (pH = 7.4): 4.470894
• Log P: 4.471062
• Molar Refractivity: 105.1312 cm^3
• Polarizability: 40.80735 Å^3
• Polar Surface Area: 48.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.78
• Polar Surface Area: 48.99 Å^2