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

• ChemBase ID: 571948
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)NCCC2=CCCN(C2)Cc2ccc(cc2)C)occc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC=C(C1)CCNC(=O)c1ccco1
• InChI: InChI=1S/C20H24N2O2/c1-16-6-8-18(9-7-16)15-22-12-2-4-17(14-22)10-11-21-20(23)19-5-3-13-24-19/h3-9,13H,2,10-12,14-15H2,1H3,(H,21,23)
• InChIKey: AONCERDECHKADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4-methylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)furan-2-carboxamide
• Synonyms: N-{2-[1-(4-methylbenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13397525
• LogD (pH = 7.4): 1.5431653
• Log P: 2.9500532
• Molar Refractivity: 97.7209 cm^3
• Polarizability: 36.678978 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.34
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6