1-(3-methyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 740078
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C23H23N3O2/c1-16-21(14-24-25-16)23(28)26-13-5-8-20(15-26)22(27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,24,25)
• InChIKey: LUXLUSZWTQFGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(3-methyl-1H-pyrazole-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.730691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3370733
• LogD (pH = 7.4): 3.3372521
• Log P: 3.337275
• Molar Refractivity: 110.3899 cm^3
• Polarizability: 42.662758 Å^3
• Polar Surface Area: 66.06 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: 3.85
• LOG S: -5.37
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4