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

• ChemBase ID: 588056
• Molecular Formular: C24H30F2N2O3
• Molecular Mass: 432.5034064
• Monoisotopic Mass: 432.22244927
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-30-20-10-9-18(22(13-20)31-2)14-27-23(29)11-8-17-5-4-12-28(15-17)16-19-6-3-7-21(25)24(19)26/h3,6-7,9-10,13,17H,4-5,8,11-12,14-16H2,1-2H3,(H,27,29)
• InChIKey: OCBUWBINQMKCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.450134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7511734
• LogD (pH = 7.4): 3.4153755
• Log P: 3.810145
• Molar Refractivity: 116.7724 cm^3
• Polarizability: 44.711407 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -4.47