2-[4-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase ID: 591377
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(NC(c1ccc(cc1)C)C)CN1CC=C(CNC(=O)C)CC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCC(=CC1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-6-18(7-5-14)15(2)21-19(24)13-22-10-8-17(9-11-22)12-20-16(3)23/h4-8,15H,9-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OLSZJCUCCWFIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(acetamidomethyl)-3,6-dihydro-2H-pyridin-1-yl]-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-[4-[(acetylamino)methyl]-3,6-dihydropyridin-1(2H)-yl]-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42271385
• LogD (pH = 7.4): 0.92095745
• Log P: 1.0582626
• Molar Refractivity: 97.1268 cm^3
• Polarizability: 37.16132 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: 1.27
• LOG S: -2.69
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6