2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 627715
• Molecular Formular: C18H26F2N2O
• Molecular Mass: 324.4086464
• Monoisotopic Mass: 324.2013199
• SMILES: N1(CC(=O)NC(C)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)CCc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H26F2N2O/c1-13(2)21-18(23)12-22-9-3-4-14(11-22)5-6-15-7-8-16(19)10-17(15)20/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: JHCAGVRDYDBVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N-isopropylacetamide
• Synonyms: 2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84630555
• LogD (pH = 7.4): 2.6168048
• Log P: 3.3819532
• Molar Refractivity: 88.3024 cm^3
• Polarizability: 33.69161 Å^3
• Polar Surface Area: 32.34 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: 4.2
• LOG S: -5.15
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6