N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 589562
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O/c1-22-8-10-23(11-9-22)16-14(4-2-6-17-16)12-18-15(25)5-3-7-24-13-19-20-21-24/h2,4,6,13H,3,5,7-12H2,1H3,(H,18,25)
• InChIKey: WUJXLFRYJXIWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184096
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1659591
• LogD (pH = 7.4): -0.47963646
• Log P: -0.17047593
• Molar Refractivity: 109.0404 cm^3
• Polarizability: 35.682007 Å^3
• Polar Surface Area: 92.07 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: -0.87
• LOG S: -2.28
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 7