N-(furan-3-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase ID: 579243
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(Cc1cocc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H26N2O5/c1-22(13-16-9-12-27-14-16)21(25)18-5-3-4-6-19(18)28-17-7-10-23(11-8-17)20(24)15-26-2/h3-6,9,12,14,17H,7-8,10-11,13,15H2,1-2H3
• InChIKey: YVEBIDCHFARTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• Synonyms: N-(3-furylmethyl)-2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0578645
• LogD (pH = 7.4): 1.0578645
• Log P: 1.0578645
• Molar Refractivity: 104.6947 cm^3
• Polarizability: 39.921387 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.27
• LOG S: -3.1
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7