4-({1-[(4-fluorophenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase ID: 751377
• Molecular Formular: C20H25FN6
• Molecular Mass: 368.4511032
• Monoisotopic Mass: 368.21247305
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccc(F)cc1)c1cn(nc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnn(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN6/c1-25-9-7-15(8-10-25)11-19-23-20(17-12-22-26(2)14-17)27(24-19)13-16-3-5-18(21)6-4-16/h3-6,12,14-15H,7-11,13H2,1-2H3
• InChIKey: CXXLAQYDAJKZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4-fluorophenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC Traditional name: 4-({1-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• Synonyms: 4-{[1-(4-fluorobenzyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14685631
• LogD (pH = 7.4): 1.5401618
• Log P: 3.0677311
• Molar Refractivity: 137.8953 cm^3
• Polarizability: 39.715702 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.35
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5