2-[2-(1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 766856
• Molecular Formular: C19H22N8O2
• Molecular Mass: 394.43038
• Monoisotopic Mass: 394.18657198
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(n3nnnc3)cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N8O2/c20-17(28)12-26-10-7-21-19(26)15-5-8-25(9-6-15)18(29)11-14-1-3-16(4-2-14)27-13-22-23-24-27/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H2,20,28)
• InChIKey: GMCUCIMTMUPWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1857527
• LogD (pH = 7.4): -0.56827813
• Log P: -0.5421584
• Molar Refractivity: 107.9113 cm^3
• Polarizability: 40.363956 Å^3
• Polar Surface Area: 124.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.86
• LOG S: -2.65
• Polar Surface Area: 124.82 Å^2
• Rotatable Bonds: 6