3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 678592
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-14-12-15(2)22-16(3)19(14)23-21(26)24-11-7-10-18(13-24)20(25)17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3,(H,23,26)
• InChIKey: FEZQQHWWIXDBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• Synonyms: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7134589
• LogD (pH = 7.4): 2.787963
• Log P: 2.8665092
• Molar Refractivity: 103.5034 cm^3
• Polarizability: 38.863483 Å^3
• Polar Surface Area: 62.3 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: 3.25
• LOG S: -4.54
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3