2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 781444
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1(nccc1)c1c(CN2C(CCn3nccc3)CCCC2)cccc1
• Canonical SMILES: c1cnn(c1)CCC1CCCCN1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C20H25N5/c1-2-9-20(25-15-6-12-22-25)18(7-1)17-23-13-4-3-8-19(23)10-16-24-14-5-11-21-24/h1-2,5-7,9,11-12,14-15,19H,3-4,8,10,13,16-17H2
• InChIKey: TZZIQUAFNWDOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 2-[2-(pyrazol-1-yl)ethyl]-1-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 1-[2-(1H-pyrazol-1-yl)benzyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19375443
• LogD (pH = 7.4): 1.0638465
• Log P: 3.200135
• Molar Refractivity: 112.6324 cm^3
• Polarizability: 39.281723 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.07
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6