2-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole

• ChemBase ID: 459754
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CC(c3nc4c(o3)cccc4)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-22(17-13-23-25-20(17)15-7-2-1-3-8-15)26-12-6-9-16(14-26)21-24-18-10-4-5-11-19(18)28-21/h4-5,10-11,13,15-16H,1-3,6-9,12,14H2,(H,23,25)
• InChIKey: GXDRYRBDMQAHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1,3-benzoxazole
• Synonyms: 2-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.197989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7154772
• LogD (pH = 7.4): 3.7155185
• Log P: 3.7155886
• Molar Refractivity: 107.1589 cm^3
• Polarizability: 41.78286 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -5.05
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3