1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 863812
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(CC2)(c2ccccc2)O)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-20-7-4-14-24(20)19-10-8-17(9-11-19)21(26)23-15-12-22(27,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,27H,4,7,12-16H2
• InChIKey: MLCLLJBIEOCIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{4-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.997433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5663189
• LogD (pH = 7.4): 1.566319
• Log P: 1.5663191
• Molar Refractivity: 104.0305 cm^3
• Polarizability: 39.679283 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.93
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3