1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 748826
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H25N3O2/c28-23(13-17-27-16-5-14-25-27)26-15-4-8-22(18-26)24(29)21-11-9-20(10-12-21)19-6-2-1-3-7-19/h1-3,5-7,9-12,14,16,22H,4,8,13,15,17-18H2
• InChIKey: HRGWSZSSCAZBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 4-biphenylyl{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.386859
• LogD (pH = 7.4): 3.3869922
• Log P: 3.386994
• Molar Refractivity: 124.5422 cm^3
• Polarizability: 44.806107 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -4.78
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6