N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 788179
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(c(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H26N4O2/c1-16-14-18(9-10-19(16)25-13-5-8-21(25)27)24-22(28)26-12-3-2-7-20(26)17-6-4-11-23-15-17/h4,6,9-11,14-15,20H,2-3,5,7-8,12-13H2,1H3,(H,24,28)
• InChIKey: QERODJDLGICWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5153425
• LogD (pH = 7.4): 2.5829446
• Log P: 2.5838974
• Molar Refractivity: 109.5744 cm^3
• Polarizability: 41.269543 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -2.07
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3