N-(2,4-dimethylphenyl)-3-[5-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase ID: 782689
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N(C(=O)CCN1CC(=CCC1)CNC(=O)C)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-7-18(15(2)11-14)21-19(24)8-10-22-9-4-5-17(13-22)12-20-16(3)23/h5-7,11H,4,8-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: JPDJWQQIFSNBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-[5-(acetamidomethyl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[3-(acetamidomethyl)-5,6-dihydro-2H-pyridin-1-yl]propanamide
• Synonyms: 3-[5-[(acetylamino)methyl]-3,6-dihydropyridin-1(2H)-yl]-N-(2,4-dimethylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1858721
• LogD (pH = 7.4): 0.5662526
• Log P: 1.685217
• Molar Refractivity: 99.3944 cm^3
• Polarizability: 37.075596 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: 0.85
• LOG S: -2.33
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6