2-({[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 709028
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C15H18N4O2/c20-15(12-9-17-18-10-12)19-7-4-14(5-8-19)21-11-13-3-1-2-6-16-13/h1-3,6,9-10,14H,4-5,7-8,11H2,(H,17,18)
• InChIKey: MXASWBVPYFJJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.116707474
• LogD (pH = 7.4): 0.1236265
• Log P: 0.12488091
• Molar Refractivity: 79.0262 cm^3
• Polarizability: 29.70186 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -1.03
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4