N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 506481
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(NCC1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(24)22-18-9-7-16(8-10-18)13-23-11-5-6-17(14-23)12-21-19(25)20(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: NSUNKPDWRHPOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-({1-[4-(acetylamino)benzyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54280144
• LogD (pH = 7.4): 1.1619022
• Log P: 2.4840713
• Molar Refractivity: 102.7109 cm^3
• Polarizability: 39.3089 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.83
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6