N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 550233
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H28N2O4/c1-28-20-11-19(12-21(13-20)29-2)24(27)25-14-17-6-5-9-26(15-17)16-22-10-18-7-3-4-8-23(18)30-22/h3-4,7-8,10-13,17H,5-6,9,14-16H2,1-2H3,(H,25,27)
• InChIKey: BQLNBHVKRBHMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.003852685
• LogD (pH = 7.4): 1.6813989
• Log P: 3.064781
• Molar Refractivity: 116.461 cm^3
• Polarizability: 45.853676 Å^3
• Polar Surface Area: 63.94 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: 4.12
• LOG S: -4.54
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5