2-ethoxy-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 633502
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-2-22-15-13(4-3-7-19-15)16(21)20-10-5-12(6-11-20)14-17-8-9-18-14/h3-4,7-9,12H,2,5-6,10-11H2,1H3,(H,17,18)
• InChIKey: YPVHQPULRODTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-ethoxy-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-ethoxy-3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35314193
• LogD (pH = 7.4): 1.0762093
• Log P: 1.1214569
• Molar Refractivity: 83.4899 cm^3
• Polarizability: 31.532152 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4