N-{1-[1-(but-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]propan-2-yl}propanamide

• ChemBase ID: 763845
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: C(#CC)CN1CC=C(CC(NC(=O)CC)C)CC1
• Canonical SMILES: CC#CCN1CCC(=CC1)CC(NC(=O)CC)C
• InChI: InChI=1S/C15H24N2O/c1-4-6-9-17-10-7-14(8-11-17)12-13(3)16-15(18)5-2/h7,13H,5,8-12H2,1-3H3,(H,16,18)
• InChIKey: DFVZUVSOMMIDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(but-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]propan-2-yl}propanamide
• IUPAC Traditional name: N-{1-[1-(but-2-yn-1-yl)-3,6-dihydro-2H-pyridin-4-yl]propan-2-yl}propanamide
• Synonyms: N-[2-(1-but-2-yn-1-yl-1,2,3,6-tetrahydropyridin-4-yl)-1-methylethyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -2.59
• Polar Surface Area: 32.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.8671665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43078533
• LogD (pH = 7.4): 1.3257775
• Log P: 1.9793615
• Molar Refractivity: 77.1324 cm^3
• Polarizability: 29.030231 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6