N-{3-methyl-1-[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]butyl}acetamide

• ChemBase ID: 559387
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: C1(=CCCN(C1)CC#CCC)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCC#CCN1CCC=C(C1)C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C17H28N2O/c1-5-6-7-10-19-11-8-9-16(13-19)17(12-14(2)3)18-15(4)20/h9,14,17H,5,8,10-13H2,1-4H3,(H,18,20)
• InChIKey: LJOMNJWYFCNGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]butyl}acetamide
• IUPAC Traditional name: N-{3-methyl-1-[1-(pent-2-yn-1-yl)-5,6-dihydro-2H-pyridin-3-yl]butyl}acetamide
• Synonyms: N-[3-methyl-1-(1-pent-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.0289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4731776
• LogD (pH = 7.4): 2.1883192
• Log P: 2.6888433
• Molar Refractivity: 86.0251 cm^3
• Polarizability: 32.719425 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7