N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 653298
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: N1(Cc2c(OCC)cccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-4-32-24-10-6-5-9-22(24)19-28-15-7-8-20(18-28)11-14-26(29)27-17-21-12-13-23(30-2)16-25(21)31-3/h5-6,9-10,12-13,16,20H,4,7-8,11,14-15,17-19H2,1-3H3,(H,27,29)
• InChIKey: KDMOYRSXZCEQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82730705
• LogD (pH = 7.4): 2.573886
• Log P: 3.723878
• Molar Refractivity: 127.5514 cm^3
• Polarizability: 49.73324 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -4.43
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7