5-(3-benzoylpiperidine-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 739912
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc(=O)n([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-20-14-19(23-25(20)18-11-5-2-6-12-18)22(28)24-13-7-10-17(15-24)21(27)16-8-3-1-4-9-16/h1-6,8-9,11-12,14,17,23H,7,10,13,15H2
• InChIKey: RQBYOQPNAQBMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-[(3-benzoyl-1-piperidinyl)carbonyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.013857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7901093
• LogD (pH = 7.4): 1.128738
• Log P: 2.3260982
• Molar Refractivity: 117.2818 cm^3
• Polarizability: 40.23112 Å^3
• Polar Surface Area: 69.72 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: 2.16
• LOG S: -3.78
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4