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

• ChemBase ID: 567975
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)cccc1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C20H25N7O/c1-2-3-11-26-14-10-21-19(26)15-8-12-27(13-9-15)20(28)17-7-5-4-6-16(17)18-22-24-25-23-18/h4-7,10,14-15H,2-3,8-9,11-13H2,1H3,(H,22,23,24,25)
• InChIKey: YDLHYLYYKLUYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1303864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50282496
• LogD (pH = 7.4): 0.7405398
• Log P: 0.628934
• Molar Refractivity: 120.254 cm^3
• Polarizability: 40.678852 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.85
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6