1-{[4-(1H-pyrazol-3-yl)phenyl]methyl}piperidine

• ChemBase ID: 396431
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: n1c(cc[nH]1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C15H19N3/c1-2-10-18(11-3-1)12-13-4-6-14(7-5-13)15-8-9-16-17-15/h4-9H,1-3,10-12H2,(H,16,17)
• InChIKey: MTKQGHPHTNUDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24266319
• LogD (pH = 7.4): 1.1463944
• Log P: 3.1022685
• Molar Refractivity: 75.1943 cm^3
• Polarizability: 30.009289 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.37
• LOG S: -2.83
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3