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

• ChemBase ID: 349601
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-2-3-11-26-13-10-22-20(26)16-7-6-12-27(14-16)21(28)18-9-5-4-8-17(18)19-23-15-24-25-19/h4-5,8-10,13,15-16H,2-3,6-7,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: PVQMJRVVBGWXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.825007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4259577
• LogD (pH = 7.4): 3.0814939
• Log P: 3.126773
• Molar Refractivity: 121.0104 cm^3
• Polarizability: 41.536213 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.95
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6