N-(furan-2-ylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 410019
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(C(=O)NCc2occc2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1ccco1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H27N3O3/c1-18-4-5-23(22(15-18)24(28)26-16-21-3-2-14-29-21)30-20-8-12-27(13-9-20)17-19-6-10-25-11-7-19/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3,(H,26,28)
• InChIKey: KOGXXAXJALQUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-furylmethyl)-5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27844378
• LogD (pH = 7.4): 2.0409832
• Log P: 2.721639
• Molar Refractivity: 116.4478 cm^3
• Polarizability: 44.437428 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: 2.98
• LOG S: -4.71
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7