1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 529189
• Molecular Formular: C19H21F2N5
• Molecular Mass: 357.4003464
• Monoisotopic Mass: 357.17650214
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C19H21F2N5/c1-25-9-7-22-19(25)17-4-2-3-8-26(17)12-13-11-23-24-18(13)15-6-5-14(20)10-16(15)21/h5-7,9-11,17H,2-4,8,12H2,1H3,(H,23,24)
• InChIKey: HPDRNKSTGGSFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Log P: 3.502474
• Molar Refractivity: 97.1635 cm^3
• Polarizability: 37.411167 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.180168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2850313
• LogD (pH = 7.4): 3.4082859

供应商提供(Chembridge)

• Log P: 3.02
• LOG S: -3.75
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1