1-{5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 476733
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C24H23N3O3/c1-16(28)21-14-22(26-25-21)24(30)27-13-5-8-20(15-27)23(29)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,25,26)
• InChIKey: XBZFLSMAJLGQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8374715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.06746
• LogD (pH = 7.4): 2.9380686
• Log P: 3.0694036
• Molar Refractivity: 115.7067 cm^3
• Polarizability: 44.635086 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -5.12
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5