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

• ChemBase ID: 378529
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(Cc3cocc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1cocc1)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c27-23(25-15-20-5-1-2-10-24-20)19-4-3-6-22(14-19)29-21-7-11-26(12-8-21)16-18-9-13-28-17-18/h1-6,9-10,13-14,17,21H,7-8,11-12,15-16H2,(H,25,27)
• InChIKey: JNEHJIBYQWHGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.002325606
• LogD (pH = 7.4): 1.7662578
• Log P: 2.3696883
• Molar Refractivity: 111.0069 cm^3
• Polarizability: 42.672005 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: 2.56
• LOG S: -4.12
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7