1-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 361224
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H27N5/c1-2-7-19(8-3-1)17-25-16-12-22-21(25)18-24-13-5-4-9-20(24)10-15-26-14-6-11-23-26/h1-3,6-8,11-12,14,16,20H,4-5,9-10,13,15,17-18H2
• InChIKey: MVGMGDGBANONAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -3.43

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8733512
• LogD (pH = 7.4): 2.5053518
• Log P: 3.017162
• Molar Refractivity: 116.0618 cm^3
• Polarizability: 40.361298 Å^3
• Polar Surface Area: 38.88 Å^2