3-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 602560
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCO)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)16-3-1-2-15(12-16)13-23-17(26)5-4-14-6-9-24(10-7-14)18(27)8-11-25/h1-3,12,14,25H,4-11,13H2,(H,23,26)
• InChIKey: KLMAGDMXGZDRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[1-(3-hydroxypropanoyl)piperidin-4-yl]-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5621642
• LogD (pH = 7.4): 1.5621642
• Log P: 1.5621643
• Molar Refractivity: 95.5241 cm^3
• Polarizability: 35.86628 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -3.0
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8