2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 324550
• Molecular Formular: C18H20F2N2O2S
• Molecular Mass: 366.4254064
• Monoisotopic Mass: 366.12135533
• SMILES: N1(Cc2sccc2)CC(NC(=O)COc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1cccs1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2S/c19-13-5-6-17(16(20)9-13)24-12-18(23)21-14-3-1-7-22(10-14)11-15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)
• InChIKey: PSTGLRORVBIZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(2,4-difluorophenoxy)-N-[1-(2-thienylmethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69459605
• LogD (pH = 7.4): 2.4529421
• Log P: 3.1172588
• Molar Refractivity: 92.4903 cm^3
• Polarizability: 35.405506 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.42
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6