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

• ChemBase ID: 768105
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ncccc2O)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-5-16(12-14)17-13-23-24-19(17)15-7-10-25(11-8-15)21(27)20-18(26)6-3-9-22-20/h2-6,9,12-13,15,26H,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: SWJKMNKWCVAHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3597991
• LogD (pH = 7.4): 3.127402
• Log P: 3.363918
• Molar Refractivity: 104.9867 cm^3
• Polarizability: 40.469196 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: 3.27
• LOG S: -4.63
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3