1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 539219
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(C2CN(C(=O)CCc3nc([nH]n3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H28N6O/c1-3-4-10-23-12-9-19-18(23)15-6-5-11-24(13-15)17(25)8-7-16-20-14(2)21-22-16/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: CTTUGCXCMNGLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1318655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0455794
• LogD (pH = 7.4): 1.7096647
• Log P: 1.7469507
• Molar Refractivity: 98.3015 cm^3
• Polarizability: 36.93451 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.68
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7