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

• ChemBase ID: 680180
• Molecular Formular: C18H24FN3
• Molecular Mass: 301.4016632
• Monoisotopic Mass: 301.195426
• SMILES: n1n(c(cc1CN1CCC(Cc2c(F)cccc2)CC1)C)C
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1nn(c(c1)C)C
• InChI: InChI=1S/C18H24FN3/c1-14-11-17(20-21(14)2)13-22-9-7-15(8-10-22)12-16-5-3-4-6-18(16)19/h3-6,11,15H,7-10,12-13H2,1-2H3
• InChIKey: KAIDFQGTKBTCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[(2-fluorophenyl)methyl]piperidine
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3260856
• LogD (pH = 7.4): 3.0236652
• Log P: 3.4819956
• Molar Refractivity: 99.7346 cm^3
• Polarizability: 33.512913 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -4.27
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4