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

• ChemBase ID: 575589
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-10-21(11-9-20)26-16-23-24-17-26)25-14-12-19(13-15-25)7-6-18-4-2-1-3-5-18/h1-5,8-11,16-17,19H,6-7,12-15H2
• InChIKey: CQIQHWCLXZARTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(2-phenylethyl)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 4-(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): 3.2341416
• LogD (pH = 7.4): 3.2342758
• Log P: 3.2342775
• Molar Refractivity: 119.082 cm^3
• Polarizability: 41.055767 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: 2.96
• LOG S: -4.36
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5