4-tert-butyl-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide

• ChemBase ID: 726887
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(nnn(c1)CCCNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H32N6O2/c1-22(2,3)18-8-6-17(7-9-18)20(29)23-10-5-11-28-16-19(24-25-28)21(30)27-14-12-26(4)13-15-27/h6-9,16H,5,10-15H2,1-4H3,(H,23,29)
• InChIKey: LIVYROZEKYXPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}benzamide
• IUPAC Traditional name: 4-tert-butyl-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}benzamide
• Synonyms: 4-tert-butyl-N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8815675
• LogD (pH = 7.4): 1.9654738
• Log P: 2.0322456
• Molar Refractivity: 129.4637 cm^3
• Polarizability: 44.357853 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.31
• LOG S: -4.57
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7