1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

• ChemBase ID: 662203
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O/c1-16-6-7-19(13-17(16)2)21-20(14-22-23-21)15-24-10-8-18(9-11-24)5-4-12-25-3/h6-7,13-14,18H,4-5,8-12,15H2,1-3H3,(H,22,23)
• InChIKey: WNNOQSNXEBEFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• Synonyms: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2315133
• LogD (pH = 7.4): 2.7338908
• Log P: 4.5117154
• Molar Refractivity: 105.7072 cm^3
• Polarizability: 41.571236 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -3.98
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6