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

• ChemBase ID: 476721
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H22N6O2/c29-22(17-4-2-1-3-5-17)24-21-8-11-23-28(21)18-9-12-27(13-10-18)15-16-6-7-19-20(14-16)26-30-25-19/h1-8,11,14,18H,9-10,12-13,15H2,(H,24,29)
• InChIKey: OYDYQIQWRYIQLK-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}benzamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.024979882
• LogD (pH = 7.4): 1.7989974
• Log P: 2.6835837
• Molar Refractivity: 125.8887 cm^3
• Polarizability: 43.745323 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: 2.63
• LOG S: -4.42
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5