1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 590502
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: N1(Cc2ccc(n3cncc3)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCC(N(C1)Cc1ccc(cc1)n1ccnc1)CCn1cccn1
• InChI: InChI=1S/C20H25N5/c1-2-12-23(19(4-1)9-14-25-13-3-10-22-25)16-18-5-7-20(8-6-18)24-15-11-21-17-24/h3,5-8,10-11,13,15,17,19H,1-2,4,9,12,14,16H2
• InChIKey: JTGGINWIMFCGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[4-(imidazol-1-yl)phenyl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9852598
• LogD (pH = 7.4): 0.6886554
• Log P: 2.877481
• Molar Refractivity: 122.2191 cm^3
• Polarizability: 39.28926 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: 2.72
• LOG S: -2.96
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6