N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-2-yl)acetamide

• ChemBase ID: 700145
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc2c(cc1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N6O2/c1-26-10-12-27(13-11-26)22(30)20-16-28(25-24-20)9-8-23-21(29)15-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,16H,8-13,15H2,1H3,(H,23,29)
• InChIKey: IQEYXAOSSAWTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-2-yl)acetamide
• IUPAC Traditional name: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-2-yl)acetamide
• Synonyms: N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(2-naphthyl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 126.434 cm^3
• Polarizability: 44.773087 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.377373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24661392
• LogD (pH = 7.4): 1.3301646
• Log P: 1.3968717

供应商提供(Chembridge)

• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -3.62