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

• ChemBase ID: 423021
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(non3)ccc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1non2)CCOc1ccccc1
• InChI: InChI=1S/C24H26N6O3/c31-23(12-16-32-20-6-2-1-3-7-20)26-22-9-13-25-30(22)19-10-14-29(15-11-19)17-18-5-4-8-21-24(18)28-33-27-21/h1-9,13,19H,10-12,14-17H2,(H,26,31)
• InChIKey: RCSGVKVNEMJYPD-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-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26965922
• LogD (pH = 7.4): 1.4860153
• Log P: 2.5833254
• Molar Refractivity: 135.8797 cm^3
• Polarizability: 48.13426 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.06
• LOG S: -4.88
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8