N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 820287
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C21H25N5O2/c1-16-2-7-20(27)26(16)19-5-3-17(4-6-19)23-21(28)25-14-12-24(13-15-25)18-8-10-22-11-9-18/h3-6,8-11,16H,2,7,12-15H2,1H3,(H,23,28)
• InChIKey: QSTBPVXMELDDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• Synonyms: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.649967 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.529596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60775393
• LogD (pH = 7.4): 0.75606626
• Log P: 1.5906845
• Molar Refractivity: 109.0758 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.67