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

• ChemBase ID: 417803
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-4-31-23-8-6-5-7-20(23)18-27-15-13-19(14-16-27)9-12-25(28)26-22-11-10-21(29-2)17-24(22)30-3/h5-8,10-11,17,19H,4,9,12-16,18H2,1-3H3,(H,26,28)
• InChIKey: VECRKWUABYMHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9032755
• LogD (pH = 7.4): 2.6041355
• Log P: 3.9390194
• Molar Refractivity: 124.5742 cm^3
• Polarizability: 47.883003 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -4.39
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6