3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 510869
• Molecular Formular: C22H24F2N2O3S
• Molecular Mass: 434.4993664
• Monoisotopic Mass: 434.14757008
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H24F2N2O3S/c1-14(27)20-10-17(13-30-20)22(29)26-8-2-3-15(12-26)5-7-21(28)25-11-16-4-6-18(23)19(24)9-16/h4,6,9-10,13,15H,2-3,5,7-8,11-12H2,1H3,(H,25,28)
• InChIKey: IDLLQLBKDCSVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)carbonyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.952612
• LogD (pH = 7.4): 2.952612
• Log P: 2.9526122
• Molar Refractivity: 111.4678 cm^3
• Polarizability: 41.681145 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -5.72
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7