1-(3-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

• ChemBase ID: 856595
• Molecular Formular: C13H16ClN5
• Molecular Mass: 277.75264
• Monoisotopic Mass: 277.10942322
• SMILES: N1(c2ncccc2Cl)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C13H16ClN5/c14-12-2-1-3-16-13(12)19-6-4-18(5-7-19)9-11-8-15-10-17-11/h1-3,8,10H,4-7,9H2,(H,15,17)
• InChIKey: IPKJQNAZUDSZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)piperazine
• Synonyms: 1-(3-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.908623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8262221
• LogD (pH = 7.4): 1.5630375
• Log P: 1.596714
• Molar Refractivity: 76.5433 cm^3
• Polarizability: 28.877325 Å^3
• Polar Surface Area: 48.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -1.25
• Polar Surface Area: 48.05 Å^2