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

• ChemBase ID: 594324
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: N1(Cc2ccc(cc2)OC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-29-22-10-6-20(7-11-22)18-27-14-4-5-19(17-27)8-13-25(28)26-16-21-9-12-23(30-2)15-24(21)31-3/h6-7,9-12,15,19H,4-5,8,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: MJPRLFSUKLTXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31064016
• LogD (pH = 7.4): 2.001946
• Log P: 3.36707
• Molar Refractivity: 122.8028 cm^3
• Polarizability: 47.89064 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: 3.87
• LOG S: -3.73
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7