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

• ChemBase ID: 350138
• Molecular Formular: C23H24N6O3
• Molecular Mass: 432.47506
• Monoisotopic Mass: 432.19098866
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H24N6O3/c1-31-21-5-3-2-4-18(21)23(30)25-22-8-11-24-29(22)17-9-12-28(13-10-17)15-16-6-7-19-20(14-16)27-32-26-19/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,25,30)
• InChIKey: XEUQFODBOOUAJE-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}-2-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291692
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13261376
• LogD (pH = 7.4): 1.6414043
• Log P: 2.5259123
• Molar Refractivity: 132.3519 cm^3
• Polarizability: 46.268852 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.66
• LOG S: -4.38
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5