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

• ChemBase ID: 719968
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c26-20-6-2-1-5-17(20)18-12-19(24-23-18)21(27)25-10-7-16(8-11-25)28-14-15-4-3-9-22-13-15/h1-6,9,12-13,16,26H,7-8,10-11,14H2,(H,23,24)
• InChIKey: ATRCJXKFKCEOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6325493
• LogD (pH = 7.4): 1.6754537
• Log P: 1.6929206
• Molar Refractivity: 106.171 cm^3
• Polarizability: 41.234848 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: -0.06
• LOG S: -1.34
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5