N-[2-(1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase ID: 326534
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(CC(=O)Nc2c(c(ccc2)C)C)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CN1CCC=C(C1)CCNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-4-8-18(15(14)2)21-19(24)13-22-11-5-7-17(12-22)9-10-20-16(3)23/h4,6-8H,5,9-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: DOUDDARPMUVBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-[5-[2-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]-N-(2,3-dimethylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34697184
• LogD (pH = 7.4): 1.6234034
• Log P: 1.7368655
• Molar Refractivity: 99.45 cm^3
• Polarizability: 37.075775 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: 1.15
• LOG S: -2.59
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6