1-(2-chlorobenzoyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 465508
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCC(n2cnnc2)CC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H15ClN4O/c15-13-4-2-1-3-12(13)14(20)18-7-5-11(6-8-18)19-9-16-17-10-19/h1-4,9-11H,5-8H2
• InChIKey: SWPDQIXWGXKPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-(2-chlorobenzoyl)-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-(2-chlorobenzoyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.829658
• LogD (pH = 7.4): 0.8299165
• Log P: 0.82991976
• Molar Refractivity: 79.3233 cm^3
• Polarizability: 29.090515 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -2.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2