4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase ID: 494707
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-14-18(7-10-23-20)22(27)26-11-8-17(9-12-26)21-19(15-24-25-21)13-16-5-3-2-4-6-16/h2-7,10,14-15,17H,8-9,11-13H2,1H3,(H,24,25)
• InChIKey: QECKXTJUNMXWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.99942
• LogD (pH = 7.4): 2.999565
• Log P: 2.9995668
• Molar Refractivity: 109.7143 cm^3
• Polarizability: 41.021477 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: 3.05
• LOG S: -4.55
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5