N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 666238
• Molecular Formular: C24H29F3N2O3
• Molecular Mass: 450.4938696
• Monoisotopic Mass: 450.21302746
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H29F3N2O3/c1-31-18-7-6-17(22(12-18)32-2)13-28-23(30)10-5-16-4-3-11-29(14-16)15-19-20(25)8-9-21(26)24(19)27/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,28,30)
• InChIKey: IZEMYNSIVQDGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6158907
• LogD (pH = 7.4): 3.8515794
• Log P: 3.952847
• Molar Refractivity: 116.9888 cm^3
• Polarizability: 44.43744 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -4.67
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7