2-methyl-4-{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase ID: 367820
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-21(2,25)10-9-17-7-8-19(27-17)20(24)23-12-4-6-18(14-23)26-15-16-5-3-11-22-13-16/h3,5,7-8,11,13,18,25H,4,6,12,14-15H2,1-2H3
• InChIKey: PYIZUKFDWWWVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• Synonyms: 2-methyl-4-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}-2-furyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5203733
• LogD (pH = 7.4): 1.579696
• Log P: 1.5805217
• Molar Refractivity: 99.4134 cm^3
• Polarizability: 38.483967 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.19
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6