4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyridine

• ChemBase ID: 435827
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-5-3-2-4-19(20)25-15-18(14-23-25)21(26)24-12-8-17(9-13-24)16-6-10-22-11-7-16/h2-7,10-11,14-15,17H,8-9,12-13H2,1H3
• InChIKey: VWMJIYDLUDVZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperidin-4-yl}pyridine
• Synonyms: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1377556
• LogD (pH = 7.4): 2.2511864
• Log P: 2.2529023
• Molar Refractivity: 104.3834 cm^3
• Polarizability: 39.93614 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -2.39
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4