4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(2-chlorobenzoyl)piperidine

• ChemBase ID: 434564
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: n1c([nH]nc1Cc1ccccc1)C1CCN(C(=O)c2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC(CC1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN4O/c22-18-9-5-4-8-17(18)21(27)26-12-10-16(11-13-26)20-23-19(24-25-20)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,24,25)
• InChIKey: STNODSUNUPKLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(2-chlorobenzoyl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-(2-chlorobenzoyl)piperidine
• Synonyms: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(2-chlorobenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.18554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1938324
• LogD (pH = 7.4): 4.1308665
• Log P: 4.19477
• Molar Refractivity: 108.1793 cm^3
• Polarizability: 40.396137 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.69
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4