1-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase ID: 560784
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)O)C(=O)N1CCCCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O2/c22-16-6-7-19-23-20(21(28)25-10-4-2-1-3-5-11-25)18(26(19)14-16)15-24-12-8-17(27)9-13-24/h6-7,14,17,27H,1-5,8-13,15H2
• InChIKey: QGPQATWAISIQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7637636
• LogD (pH = 7.4): 1.8912522
• Log P: 1.9663978
• Molar Refractivity: 112.7295 cm^3
• Polarizability: 42.64705 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.49
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3