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

• ChemBase ID: 730897
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-4-5-9-21(20)26-17-23-16-24-26)25-14-12-19(13-15-25)11-10-18-6-2-1-3-7-18/h1-9,16-17,19H,10-15H2
• InChIKey: AQAIBDZQKYAWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8307672
• LogD (pH = 7.4): 3.8308625
• Log P: 3.8308637
• Molar Refractivity: 108.4532 cm^3
• Polarizability: 41.049496 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