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

• ChemBase ID: 664604
• Molecular Formular: C21H31F3N2O3
• Molecular Mass: 416.4776496
• Monoisotopic Mass: 416.22867752
• SMILES: C(F)(F)(F)CCCN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C21H31F3N2O3/c1-28-18-8-7-17(19(13-18)29-2)14-25-20(27)9-6-16-5-3-11-26(15-16)12-4-10-21(22,23)24/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,25,27)
• InChIKey: PQSILZUCPRVMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21664485
• LogD (pH = 7.4): 1.8861202
• Log P: 3.3143287
• Molar Refractivity: 106.3839 cm^3
• Polarizability: 40.528263 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.35
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7