3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 458513
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(nccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-14-5-2-3-6-16(14)18-13-23-24-19(18)15-8-11-25(12-9-15)21(27)17-7-4-10-22-20(17)26/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: FNTLSKJLLLGXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5724275
• LogD (pH = 7.4): 3.5714936
• Log P: 3.5725253
• Molar Refractivity: 105.6722 cm^3
• Polarizability: 40.466846 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.29
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3