3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase ID: 313640
• Molecular Formular: C16H18F3N3
• Molecular Mass: 309.3294296
• Monoisotopic Mass: 309.14528225
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC(C1)c1[nH]ncc1C)F)F
• InChI: InChI=1S/C16H18F3N3/c1-10-7-20-21-16(10)11-3-2-6-22(8-11)9-12-13(17)4-5-14(18)15(12)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,20,21)
• InChIKey: MFPMCDHLZZNIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC Traditional name: 3-(4-methyl-2H-pyrazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• Synonyms: 3-(4-methyl-1H-pyrazol-5-yl)-1-(2,3,6-trifluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6689541
• LogD (pH = 7.4): 3.1242251
• Log P: 3.3151472
• Molar Refractivity: 80.6198 cm^3
• Polarizability: 29.337912 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.11
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3