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

• ChemBase ID: 774158
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-28-21-18(9-6-12-23-21)22(27)26-13-10-17(11-14-26)20-19(15-24-25-20)16-7-4-3-5-8-16/h3-9,12,15,17H,2,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: RUTBIZFXSISBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9116802
• LogD (pH = 7.4): 2.9118044
• Log P: 2.9118059
• Molar Refractivity: 109.8619 cm^3
• Polarizability: 42.462128 Å^3
• Polar Surface Area: 71.11 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: 3.36
• LOG S: -4.81
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5