3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 762878
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C26H32N2O4/c1-30-22-11-10-21(25(15-22)31-2)16-27-26(29)12-9-19-6-5-13-28(17-19)18-23-14-20-7-3-4-8-24(20)32-23/h3-4,7-8,10-11,14-15,19H,5-6,9,12-13,16-18H2,1-2H3,(H,27,29)
• InChIKey: ZSPKKZSAECAZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42060015
• LogD (pH = 7.4): 2.029735
• Log P: 3.6038656
• Molar Refractivity: 125.0582 cm^3
• Polarizability: 49.758312 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.51
• LOG S: -4.37
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7