1-[3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine

• ChemBase ID: 330595
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(OCCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C21H31N5O/c1-24-10-12-25(13-11-24)8-4-14-27-21-6-3-2-5-18(21)15-26-9-7-19-20(16-26)23-17-22-19/h2-3,5-6,17H,4,7-16H2,1H3,(H,22,23)
• InChIKey: IQZGSMULDKFILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propyl]-4-methylpiperazine
• Synonyms: 5-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8238306
• LogD (pH = 7.4): -0.14075796
• Log P: 1.1013583
• Molar Refractivity: 110.3412 cm^3
• Polarizability: 42.55794 Å^3
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -1.35
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 7