3-({[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 773507
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-13-23-24-20(19)17-7-2-1-3-8-17)25-11-5-9-18(14-25)27-15-16-6-4-10-22-12-16/h1-4,6-8,10,12-13,18H,5,9,11,14-15H2,(H,23,24)
• InChIKey: PYMIFLXOZFQKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4737105
• LogD (pH = 7.4): 2.5328898
• Log P: 2.5338876
• Molar Refractivity: 104.0918 cm^3
• Polarizability: 40.631092 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -1.59
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5