4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase ID: 394197
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1c(NC(=O)c2ccc(CN3C(CNCC3)(C)C)cc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1ccc(cc1)CN1CCNCC1(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-10-25-21-12-17(23-25)22-18(26)16-7-5-15(6-8-16)13-24-11-9-20-14-19(24,2)3/h5-8,12,20H,4,9-11,13-14H2,1-3H3,(H,22,23,26)
• InChIKey: YLMILXGAXOCAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC Traditional name: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-1,2,3-triazol-4-yl)benzamide
• Synonyms: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.642296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9395342
• LogD (pH = 7.4): 0.2627972
• Log P: 2.3936985
• Molar Refractivity: 117.3647 cm^3
• Polarizability: 39.512962 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.11
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6