N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide

• ChemBase ID: 428232
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(NCC1CN(Cc2occc2)CCC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-23-17-10-15(6-7-19-17)18(22)20-11-14-4-2-8-21(12-14)13-16-5-3-9-24-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,20,22)
• InChIKey: BTYIJWNLGWADDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-methoxyisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.149174
• LogD (pH = 7.4): 0.62184197
• Log P: 1.5803593
• Molar Refractivity: 91.8267 cm^3
• Polarizability: 34.94219 Å^3
• Polar Surface Area: 67.6 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: 1.34
• LOG S: -2.75
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6