1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 503806
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)F)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C20H28FN3O/c1-14(2)9-17-11-22-23-20(17)16-5-4-8-24(13-16)12-15-6-7-18(25-3)10-19(15)21/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: ZKQVNEURHANVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-fluoro-4-methoxybenzyl)-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4501996
• LogD (pH = 7.4): 3.2238917
• Log P: 4.0482283
• Molar Refractivity: 100.4008 cm^3
• Polarizability: 37.949062 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -4.18
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4