N-{1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 680027
• Molecular Formular: C22H21FN6O2
• Molecular Mass: 420.4395432
• Monoisotopic Mass: 420.17100216
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(non3)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H21FN6O2/c23-17-5-1-3-15(13-17)22(30)25-20-7-10-24-29(20)18-8-11-28(12-9-18)14-16-4-2-6-19-21(16)27-31-26-19/h1-7,10,13,18H,8-9,11-12,14H2,(H,25,30)
• InChIKey: QIZZLCSGTKHQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.025904289
• LogD (pH = 7.4): 1.7299128
• Log P: 2.8262856
• Molar Refractivity: 126.1051 cm^3
• Polarizability: 43.419353 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.8
• LOG S: -4.66
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5