3-(2-oxopyrrolidin-1-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 863528
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1CC(N2C(=O)CCC2)CCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21-9-5-15-25(21)18-6-4-14-24(16-18)22(27)23-17-10-12-20(13-11-17)28-19-7-2-1-3-8-19/h1-3,7-8,10-13,18H,4-6,9,14-16H2,(H,23,27)
• InChIKey: YSWXQEOGLFKMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-(2-oxopyrrolidin-1-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8797655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7631562
• LogD (pH = 7.4): 2.7631562
• Log P: 2.7631564
• Molar Refractivity: 108.0287 cm^3
• Polarizability: 41.153927 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4