1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 730514
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25F2N3O/c21-18-6-2-7-19(22)17(18)10-9-15-5-3-11-25(14-15)20(26)8-1-4-16-12-23-24-13-16/h2,6-7,12-13,15H,1,3-5,8-11,14H2,(H,23,24)
• InChIKey: BPEGNPNWIXLPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.74604 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.968265
• LogD (pH = 7.4): 3.9684072
• Log P: 3.968409
• Molar Refractivity: 98.214 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -5.3