1-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase ID: 757838
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)cc2c(non2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)non2)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(11-8-15-5-2-1-3-6-15)17-7-4-12-24(14-17)21(26)16-9-10-18-19(13-16)23-27-22-18/h1-3,5-6,9-10,13,17H,4,7-8,11-12,14H2
• InChIKey: BGHMMUGSOHCQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• Synonyms: 1-[1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-3-piperidinyl]-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.646961
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.458813
• LogD (pH = 7.4): 3.458813
• Log P: 3.458813
• Molar Refractivity: 102.1085 cm^3
• Polarizability: 39.475327 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.47
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5