N-benzyl-3-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 524554
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: C(=O)(NCc1ccccc1)c1cc(OC2CCN(Cc3oc(cc3)COC)CC2)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H30N2O4/c1-30-19-25-11-10-24(32-25)18-28-14-12-22(13-15-28)31-23-9-5-8-21(16-23)26(29)27-17-20-6-3-2-4-7-20/h2-11,16,22H,12-15,17-19H2,1H3,(H,27,29)
• InChIKey: KMHBXHFYULUPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-benzyl-3-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• Synonyms: N-benzyl-3-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0160426
• LogD (pH = 7.4): 2.728393
• Log P: 3.2216678
• Molar Refractivity: 125.0081 cm^3
• Polarizability: 47.94151 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.41
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8