N-(furan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 582411
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(C(=O)NCc2occc2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCc1ccco1
• InChI: InChI=1S/C23H25N3O3/c27-23(25-16-20-7-5-15-28-20)21-8-1-2-9-22(21)29-19-10-13-26(14-11-19)17-18-6-3-4-12-24-18/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,25,27)
• InChIKey: AIXVYWAPAHNSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-furylmethyl)-2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68076026
• LogD (pH = 7.4): 2.1118944
• Log P: 2.2896893
• Molar Refractivity: 110.8844 cm^3
• Polarizability: 42.674862 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.42
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7