1-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 485767
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C25H28N2O3/c28-23-9-5-15-26(23)17-14-24(29)27-16-4-8-22(18-27)25(30)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18H2
• InChIKey: YTCXFKIWJRSIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -3.27

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.3874
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6299548
• LogD (pH = 7.4): 2.6299548
• Log P: 2.6299548
• Molar Refractivity: 116.7354 cm^3
• Polarizability: 46.235447 Å^3
• Polar Surface Area: 57.69 Å^2