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

• ChemBase ID: 461102
• Molecular Formular: C24H26N6O2
• Molecular Mass: 430.50224
• Monoisotopic Mass: 430.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(non3)ccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1non2)CCc1ccccc1
• InChI: InChI=1S/C24H26N6O2/c31-23(10-9-18-5-2-1-3-6-18)26-22-11-14-25-30(22)20-12-15-29(16-13-20)17-19-7-4-8-21-24(19)28-32-27-21/h1-8,11,14,20H,9-10,12-13,15-17H2,(H,26,31)
• InChIKey: JPVQERLFTGNYEN-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-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25529894
• LogD (pH = 7.4): 2.0109675
• Log P: 3.1083176
• Molar Refractivity: 134.5411 cm^3
• Polarizability: 47.45473 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.24
• LOG S: -5.31
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7