3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one

• ChemBase ID: 586282
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c1-3-4-5-15-18(25)22(2)10-11-23(15)17(24)14-8-6-13(7-9-14)16-19-12-20-21-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: JEFUXPJNCPEUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• Synonyms: 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0998983
• LogD (pH = 7.4): 2.0961058
• Log P: 2.0999901
• Molar Refractivity: 107.1535 cm^3
• Polarizability: 36.42187 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.87
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5