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

• ChemBase ID: 847320
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2)CCCc1ccccc1
• InChI: InChI=1S/C25H28N6O2/c32-25(8-4-7-19-5-2-1-3-6-19)27-24-11-14-26-31(24)21-12-15-30(16-13-21)18-20-9-10-22-23(17-20)29-33-28-22/h1-3,5-6,9-11,14,17,21H,4,7-8,12-13,15-16,18H2,(H,27,32)
• InChIKey: VNJNGXKINFWFBH-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}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.893389
• LogD (pH = 7.4): 2.6673949
• Log P: 3.5528862
• Molar Refractivity: 139.1421 cm^3
• Polarizability: 49.296177 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.62
• LOG S: -5.73
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8