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

• ChemBase ID: 674182
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-10-3-2-8-16(20)17-13-18(24-23-17)21(26)25-12-5-4-9-19(25)15-7-6-11-22-14-15/h2-3,6-8,10-11,13-14,19H,4-5,9,12H2,1H3,(H,23,24)
• InChIKey: IRHHYLVMBMSJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.146148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7190707
• LogD (pH = 7.4): 2.7792761
• Log P: 2.7877617
• Molar Refractivity: 103.99 cm^3
• Polarizability: 40.62114 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: 0.99
• LOG S: -1.39
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4