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

• ChemBase ID: 606180
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C22H24N4O/c27-22(19-10-13-20(14-11-19)25-16-23-24-17-25)26-15-5-4-8-21(26)12-9-18-6-2-1-3-7-18/h1-3,6-7,10-11,13-14,16-17,21H,4-5,8-9,12,15H2
• InChIKey: CGBWSLJUCWBZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.441651
• LogD (pH = 7.4): 3.4417856
• Log P: 3.4417872
• Molar Refractivity: 118.8752 cm^3
• Polarizability: 41.13279 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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