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

• ChemBase ID: 327636
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(nnn(c1)CCCNC(=O)Cc1cc2c(cc1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H28N6O2/c1-27-11-13-28(14-12-27)23(31)21-17-29(26-25-21)10-4-9-24-22(30)16-18-7-8-19-5-2-3-6-20(19)15-18/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H,24,30)
• InChIKey: MLZOLJMSGBBOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3061536
• LogD (pH = 7.4): 1.3900596
• Log P: 1.4568315
• Molar Refractivity: 131.2994 cm^3
• Polarizability: 46.615276 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: 2.49
• LOG S: -4.01
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7