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

• ChemBase ID: 343343
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H20N4O2/c25-15-9-7-14(8-10-15)17-13-18(23-22-17)20(26)24-12-4-2-6-19(24)16-5-1-3-11-21-16/h1,3,5,7-11,13,19,25H,2,4,6,12H2,(H,22,23)
• InChIKey: IFCSWUQIIYWTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8611445
• LogD (pH = 7.4): 2.8674314
• Log P: 2.8755288
• Molar Refractivity: 99.0606 cm^3
• Polarizability: 38.698265 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: 0.54
• LOG S: -0.32
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3