3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

• ChemBase ID: 709091
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(c(C2CN(CCC2)CCC)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: CCCN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C18H25N3/c1-3-9-21-10-5-8-16(13-21)18-17(12-19-20-18)15-7-4-6-14(2)11-15/h4,6-7,11-12,16H,3,5,8-10,13H2,1-2H3,(H,19,20)
• InChIKey: WQNKUBCFENJEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-propylpiperidine
• IUPAC Traditional name: 3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]-1-propylpiperidine
• Synonyms: 3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28059742
• LogD (pH = 7.4): 1.4853437
• Log P: 3.6891239
• Molar Refractivity: 89.7668 cm^3
• Polarizability: 35.38946 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.53
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2