2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(2-acetamidophenyl)acetamide

• ChemBase ID: 557371
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(Cc2ccccc2)C[C@@H](NCC(=O)Nc2c(NC(=O)C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)24-20-11-5-6-12-21(20)25-22(28)14-23-19-10-7-13-26(16-19)15-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,23H,7,10,13-16H2,1H3,(H,24,27)(H,25,28)/t19-/m0/s1
• InChIKey: JDAIJRSJFXRSHL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(2-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-{[(3S)-1-benzylpiperidin-3-yl]amino}-N-(2-acetamidophenyl)acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-{[(3S)-1-benzylpiperidin-3-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328142
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7123391
• LogD (pH = 7.4): 1.0304896
• Log P: 2.1657994
• Molar Refractivity: 113.7612 cm^3
• Polarizability: 43.0578 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -3.85
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7