5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 840256
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H32N2O3/c1-20-9-11-21(12-10-20)18-27(15-13-24(30)28-27)16-14-25(31)29-17-5-8-23(19-29)26(32)22-6-3-2-4-7-22/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,28,30)
• InChIKey: OMLOJMWEKBAPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(3-benzoyl-1-piperidinyl)-3-oxopropyl]-5-(4-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5578055
• LogD (pH = 7.4): 3.557806
• Log P: 3.557806
• Molar Refractivity: 125.4261 cm^3
• Polarizability: 48.480556 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -3.95
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7