1-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperidine-3-carbonitrile

• ChemBase ID: 348860
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(C#N)CCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C21H27N5O2/c1-2-3-11-19-23-26(16-20(27)24-12-7-10-18(13-22)14-24)21(28)25(19)15-17-8-5-4-6-9-17/h4-6,8-9,18H,2-3,7,10-12,14-16H2,1H3
• InChIKey: ZLFCJWQYQRBWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(4-benzyl-3-butyl-5-oxo-1,2,4-triazol-1-yl)acetyl]piperidine-3-carbonitrile
• Synonyms: 1-[(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564041
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6069999
• LogD (pH = 7.4): 2.6069999
• Log P: 2.6069999
• Molar Refractivity: 106.3079 cm^3
• Polarizability: 40.627426 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -3.0
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 7