1-[(3,5-dimethylphenyl)methyl]-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one

• ChemBase ID: 665461
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c1-15-8-16(2)10-17(9-15)11-22-6-7-23(12-19(22)26)18(25)4-3-5-24-14-20-13-21-24/h8-10,13-14H,3-7,11-12H2,1-2H3
• InChIKey: ZIWKPYIOKACCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416962
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0565916
• LogD (pH = 7.4): 1.0568337
• Log P: 1.0568367
• Molar Refractivity: 111.7163 cm^3
• Polarizability: 37.652233 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.47
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6