1-(4-{[3-(4-phenylbenzoyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase ID: 444657
• Molecular Formular: C26H25NO4S
• Molecular Mass: 447.546
• Monoisotopic Mass: 447.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H25NO4S/c1-19(28)20-13-15-25(16-14-20)32(30,31)27-17-5-8-24(18-27)26(29)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3
• InChIKey: HLCPQBZDHFCNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(4-phenylbenzoyl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(4-phenylbenzoyl)piperidin-1-ylsulfonyl]phenyl}ethanone
• Synonyms: 1-(4-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]sulfonyl}phenyl)ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.93
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.98

JChem

• Molar Refractivity: 125.5933 cm^3
• Polarizability: 50.252716 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.569395
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.214759
• LogD (pH = 7.4): 4.214759
• Log P: 4.214759