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

• ChemBase ID: 551674
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C22H21N3O2/c26-21(18-10-8-17(9-11-18)16-5-2-1-3-6-16)19-7-4-12-25(15-19)22(27)20-13-23-24-14-20/h1-3,5-6,8-11,13-14,19H,4,7,12,15H2,(H,23,24)
• InChIKey: TYEZIQWDKVIGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9720545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2058713
• LogD (pH = 7.4): 3.2047513
• Log P: 3.2059047
• Molar Refractivity: 105.7984 cm^3
• Polarizability: 40.899708 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: 3.58
• LOG S: -4.89
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4