N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 324191
• Molecular Formular: C21H24F2N2O2S
• Molecular Mass: 406.4892664
• Monoisotopic Mass: 406.15265546
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H24F2N2O2S/c1-14-8-10-28-20(14)21(27)25-9-2-3-15(13-25)5-7-19(26)24-12-16-4-6-17(22)18(23)11-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3,(H,24,26)
• InChIKey: KYZMJAWRZIPIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9083858
• LogD (pH = 7.4): 3.9083858
• Log P: 3.908386
• Molar Refractivity: 106.1062 cm^3
• Polarizability: 39.649612 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -5.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6