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

• ChemBase ID: 648613
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(C2CN(C(=O)c3ccc(n4nnnc4)cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-2-3-11-25-13-10-21-19(25)17-5-4-12-26(14-17)20(28)16-6-8-18(9-7-16)27-15-22-23-24-27/h6-10,13,15,17H,2-5,11-12,14H2,1H3
• InChIKey: HWDQSIPGRRSKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6187099
• LogD (pH = 7.4): 2.2575245
• Log P: 2.286442
• Molar Refractivity: 109.6727 cm^3
• Polarizability: 40.6681 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6