3-({[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 762453
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(20-12-19(23-24-20)17-7-2-1-3-8-17)25-11-5-9-18(14-25)27-15-16-6-4-10-22-13-16/h1-4,6-8,10,12-13,18H,5,9,11,14-15H2,(H,23,24)
• InChIKey: IGEOVTBEMLNBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.374701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.393665
• LogD (pH = 7.4): 2.4485965
• Log P: 2.4538887
• Molar Refractivity: 103.9693 cm^3
• Polarizability: 40.631355 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: 0.91
• LOG S: -1.32
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5