3-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 486081
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-28-18-7-4-8-19(13-18)29-15-17-12-20(25-24-17)22(27)26-11-3-2-9-21(26)16-6-5-10-23-14-16/h4-8,10,12-14,21H,2-3,9,11,15H2,1H3,(H,24,25)
• InChIKey: UTMOKCKRSHNQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-[1-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6387396
• LogD (pH = 7.4): 2.7054884
• Log P: 2.707338
• Molar Refractivity: 109.9296 cm^3
• Polarizability: 41.783195 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.82
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5