2-(2-phenylethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 689245
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(N1C(CCc2ccccc2)CCCC1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C22H24N4O/c27-22(19-9-6-11-21(15-19)25-16-23-24-17-25)26-14-5-4-10-20(26)13-12-18-7-2-1-3-8-18/h1-3,6-9,11,15-17,20H,4-5,10,12-14H2
• InChIKey: LMXWQPPKRAAXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-(2-phenylethyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 2-(2-phenylethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.44

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4416513
• LogD (pH = 7.4): 3.4417856
• Log P: 3.4417872
• Molar Refractivity: 118.8752 cm^3
• Polarizability: 41.13319 Å^3
• Polar Surface Area: 51.02 Å^2