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

• ChemBase ID: 776165
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H19ClN4O/c21-18-8-6-15(7-9-18)17-4-2-10-24(12-17)20(26)16-3-1-5-19(11-16)25-13-22-23-14-25/h1,3,5-9,11,13-14,17H,2,4,10,12H2
• InChIKey: WZBWSSCXZHMEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0270028
• LogD (pH = 7.4): 3.027137
• Log P: 3.0271387
• Molar Refractivity: 114.6078 cm^3
• Polarizability: 39.29751 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3