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

• ChemBase ID: 366596
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(c1ncccc1O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H20N4O2/c21-14-6-3-8-17-15(14)16(22)20-11-2-1-5-13(20)7-12-19-10-4-9-18-19/h3-4,6,8-10,13,21H,1-2,5,7,11-12H2
• InChIKey: FMKJTIDFKGPGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5202675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9813071
• LogD (pH = 7.4): 1.7477282
• Log P: 1.9855247
• Molar Refractivity: 94.0518 cm^3
• Polarizability: 31.458426 Å^3
• Polar Surface Area: 71.25 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: 1.41
• LOG S: -2.6
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4