5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide

• ChemBase ID: 621740
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(=O)NC2CCN(c3cc(ccc3)C)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-4-6-18(15-16)24-13-10-17(11-14-24)23-21(25)20-8-7-19(27-20)9-12-22(2,3)26/h4-8,15,17,26H,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: LFPFQCQHAOVTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.577197
• LogD (pH = 7.4): 2.857743
• Log P: 2.8628037
• Molar Refractivity: 104.7971 cm^3
• Polarizability: 39.736935 Å^3
• Polar Surface Area: 65.71 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: 3.41
• LOG S: -4.78
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5