4-(1H-imidazol-2-yl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase ID: 332519
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N7O/c1-13-21-22-23-25(13)12-14-2-4-16(5-3-14)18(26)24-10-6-15(7-11-24)17-19-8-9-20-17/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: JVALVAIRPWCZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0042824373
• LogD (pH = 7.4): 0.727292
• Log P: 0.77253884
• Molar Refractivity: 110.6514 cm^3
• Polarizability: 36.255436 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.97
• LOG S: -2.24
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4