1-[(3,4-difluorophenyl)methyl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 426394
• Molecular Formular: C18H23F2N3
• Molecular Mass: 319.3921264
• Monoisotopic Mass: 319.18600419
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(c1cn[nH]c1C1CCCN(C1)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H23F2N3/c1-12(2)15-9-21-22-18(15)14-4-3-7-23(11-14)10-13-5-6-16(19)17(20)8-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,21,22)
• InChIKey: PDRUCFMANXWUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-(4-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(3,4-difluorobenzyl)-3-(4-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4567416
• LogD (pH = 7.4): 3.2185907
• Log P: 3.904033
• Molar Refractivity: 89.553 cm^3
• Polarizability: 33.260464 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.67
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3