3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 689900
• Molecular Formular: C18H21F2N3O
• Molecular Mass: 333.3756464
• Monoisotopic Mass: 333.16526875
• SMILES: c1(nn(cc1)C)C(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O/c1-22-11-9-17(21-22)18(24)23-10-3-4-13(12-23)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3
• InChIKey: KGDMSTPREOHQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylpyrazole-3-carbonyl)piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6086314
• LogD (pH = 7.4): 3.6086328
• Log P: 3.6086328
• Molar Refractivity: 99.8046 cm^3
• Polarizability: 32.811443 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.8
• LOG S: -3.17
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4