N-[3-(1H-imidazol-2-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 454736
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCCc1ncc[nH]1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C16H26N8O/c1-13-4-9-23(10-5-13)11-15-20-21-22-24(15)12-16(25)19-6-2-3-14-17-7-8-18-14/h7-8,13H,2-6,9-12H2,1H3,(H,17,18)(H,19,25)
• InChIKey: OEVUFPFMUFKWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-2-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-[3-(1H-imidazol-2-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-[3-(1H-imidazol-2-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.147127
• LogD (pH = 7.4): -0.49033976
• Log P: -0.3957796
• Molar Refractivity: 107.2472 cm^3
• Polarizability: 35.94443 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -2.92
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8