4-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine

• ChemBase ID: 786236
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c12c(n[nH]c1CCN(C2)CC1CCN(CC1)C)COc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-24-8-5-15(6-9-24)12-25-10-7-19-18(13-25)20(23-22-19)14-26-17-4-2-3-16(21)11-17/h2-4,11,15H,5-10,12-14H2,1H3,(H,22,23)
• InChIKey: IKNMLYMUGZRSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpiperidine
• Synonyms: 3-[(3-chlorophenoxy)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9709744
• LogD (pH = 7.4): 0.23143025
• Log P: 2.68974
• Molar Refractivity: 107.2131 cm^3
• Polarizability: 41.03711 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.6
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5