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

• ChemBase ID: 669623
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C(=O)(c1occc1)NC(CC1=CCN(CC1)CC#CC)C
• Canonical SMILES: CC#CCN1CCC(=CC1)CC(NC(=O)c1ccco1)C
• InChI: InChI=1S/C17H22N2O2/c1-3-4-9-19-10-7-15(8-11-19)13-14(2)18-17(20)16-6-5-12-21-16/h5-7,12,14H,8-11,13H2,1-2H3,(H,18,20)
• InChIKey: YTYQSMKVEXCSHI-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}furan-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(but-2-yn-1-yl)-3,6-dihydro-2H-pyridin-4-yl]propan-2-yl}furan-2-carboxamide
• Synonyms: N-[2-(1-but-2-yn-1-yl-1,2,3,6-tetrahydropyridin-4-yl)-1-methylethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21690002
• LogD (pH = 7.4): 1.5396627
• Log P: 2.1932468
• Molar Refractivity: 85.5669 cm^3
• Polarizability: 31.588484 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: 2.49
• LOG S: -3.42
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6