1-(1-methyl-1H-pyrazole-5-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 353711
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H23N3O2/c1-25-21(13-14-24-25)23(28)26-15-5-8-20(16-26)22(27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-14,20H,5,8,15-16H2,1H3
• InChIKey: LUPSQEWFTBJXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.8919 cm^3
• Polarizability: 42.66368 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.382345
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.249567
• LogD (pH = 7.4): 3.2495818
• Log P: 3.249582

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -5.22