N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase ID: 406792
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C1(=CCCN(C1)CC(=O)Nc1cc(c(cc1)Cl)C)C(NC(=O)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12-9-16(6-7-17(12)19)21-18(24)11-22-8-4-5-15(10-22)13(2)20-14(3)23/h5-7,9,13H,4,8,10-11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: SLSODKOWARTBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[1-(1-{[(4-chloro-3-methylphenyl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-[5-[1-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]-N-(4-chloro-3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7650377
• LogD (pH = 7.4): 1.8822734
• Log P: 1.9554026
• Molar Refractivity: 98.8774 cm^3
• Polarizability: 37.179623 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.55
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5