5-[2-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 685227
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(c1cc2c(non2)cc1)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1ccc2c(c1)non2
• InChI: InChI=1S/C20H21N3O2/c24-20(16-10-12-18-19(14-16)22-25-21-18)23-13-5-4-8-17(23)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,17H,4-5,8-9,11,13H2
• InChIKey: WSKLPSRRGLNGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[2-(2-phenylethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9890969
• LogD (pH = 7.4): 3.989097
• Log P: 3.989097
• Molar Refractivity: 96.7874 cm^3
• Polarizability: 37.56459 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -4.57
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4