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

• ChemBase ID: 741790
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H22N4O3/c26-20-9-2-1-8-17(20)18-12-19(24-23-18)21(27)25-11-5-7-16(13-25)28-14-15-6-3-4-10-22-15/h1-4,6,8-10,12,16,26H,5,7,11,13-14H2,(H,23,24)
• InChIKey: JNIVJWQNHILVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.80287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2234335
• LogD (pH = 7.4): 2.2150135
• Log P: 2.2317953
• Molar Refractivity: 105.428 cm^3
• Polarizability: 41.23597 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -1.29
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5