4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidine

• ChemBase ID: 419754
• Molecular Formular: C22H27FN6
• Molecular Mass: 394.4883832
• Monoisotopic Mass: 394.22812311
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccc(c2)F)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C22H27FN6/c1-16-3-4-19(23)13-18(16)14-27-11-7-17(8-12-27)22-26-25-21(29(22)20-5-6-20)15-28-10-2-9-24-28/h2-4,9-10,13,17,20H,5-8,11-12,14-15H2,1H3
• InChIKey: ZOWKKKGGEGYOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-fluoro-2-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.029024845
• LogD (pH = 7.4): 1.7969892
• Log P: 2.7993515
• Molar Refractivity: 124.2171 cm^3
• Polarizability: 41.92723 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -2.99
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6