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

• ChemBase ID: 332474
• Molecular Formular: C22H21FN6O2
• Molecular Mass: 420.4395432
• Monoisotopic Mass: 420.17100216
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H21FN6O2/c23-17-3-1-2-16(13-17)22(30)25-21-6-9-24-29(21)18-7-10-28(11-8-18)14-15-4-5-19-20(12-15)27-31-26-19/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,25,30)
• InChIKey: LWGFHCNDJCYMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0711775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16768745
• LogD (pH = 7.4): 1.9417043
• Log P: 2.8262856
• Molar Refractivity: 126.1051 cm^3
• Polarizability: 43.418278 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: -4.79
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5