3-[(3-cyanopiperidin-1-yl)methyl]-N-(4-acetamidophenyl)benzamide

• ChemBase ID: 496545
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(Nc1ccc(NC(=O)C)cc1)c1cc(CN2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H24N4O2/c1-16(27)24-20-7-9-21(10-8-20)25-22(28)19-6-2-4-17(12-19)14-26-11-3-5-18(13-23)15-26/h2,4,6-10,12,18H,3,5,11,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GGHQOSIZGWWQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyanopiperidin-1-yl)methyl]-N-(4-acetamidophenyl)benzamide
• IUPAC Traditional name: 3-[(3-cyanopiperidin-1-yl)methyl]-N-(4-acetamidophenyl)benzamide
• Synonyms: N-[4-(acetylamino)phenyl]-3-[(3-cyanopiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9501928
• LogD (pH = 7.4): 2.5160894
• Log P: 2.5312047
• Molar Refractivity: 112.2044 cm^3
• Polarizability: 41.339924 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.68
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 5