5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide

• ChemBase ID: 713450
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C17H27N3O3/c1-19-10-7-14(8-11-19)20-9-3-4-13(12-20)18-17(21)15-5-6-16(22-2)23-15/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,18,21)
• InChIKey: BXVLFIJYRSRGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• Synonyms: 5-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.959023
• LogD (pH = 7.4): -1.3545364
• Log P: 0.55044377
• Molar Refractivity: 88.8219 cm^3
• Polarizability: 34.42195 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.09
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3