3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 485270
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H25F2N3O/c1-2-5-19-16(12-23-24-19)20(26)25-11-4-6-14(13-25)9-10-15-17(21)7-3-8-18(15)22/h3,7-8,12,14H,2,4-6,9-11,13H2,1H3,(H,23,24)
• InChIKey: JNBHFHCIWSHXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.471756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.375431
• LogD (pH = 7.4): 4.3755426
• Log P: 4.3755813
• Molar Refractivity: 98.78 cm^3
• Polarizability: 36.467068 Å^3
• Polar Surface Area: 48.99 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: 4.09
• LOG S: -5.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6