2-ethoxy-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 732566
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)c2ccccc2)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-28-21-18(11-6-12-23-21)22(27)26-13-7-10-17(15-26)20-19(14-24-25-20)16-8-4-3-5-9-16/h3-6,8-9,11-12,14,17H,2,7,10,13,15H2,1H3,(H,24,25)
• InChIKey: TUQKACJJHHJEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2-ethoxy-3-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 2-ethoxy-3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9532375
• LogD (pH = 7.4): 2.953361
• Log P: 2.9533627
• Molar Refractivity: 109.7631 cm^3
• Polarizability: 42.462032 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.82