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

• ChemBase ID: 541255
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C24H26N6O3/c1-32-23(18-5-3-2-4-6-18)24(31)26-22-9-12-25-30(22)19-10-13-29(14-11-19)16-17-7-8-20-21(15-17)28-33-27-20/h2-9,12,15,19,23H,10-11,13-14,16H2,1H3,(H,26,31)
• InChIKey: IYPADUNBLAJCPZ-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-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.066934645
• LogD (pH = 7.4): 1.7070799
• Log P: 2.591717
• Molar Refractivity: 136.0295 cm^3
• Polarizability: 48.14175 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.49
• LOG S: -4.37
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6