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

• ChemBase ID: 537789
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(C2CN(C(=O)CCn3ncnc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H26N6O/c1-2-3-8-21-11-7-19-17(21)15-5-4-9-22(12-15)16(24)6-10-23-14-18-13-20-23/h7,11,13-15H,2-6,8-10,12H2,1H3
• InChIKey: AKLLMXYGPUUOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -2.24

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37979427
• LogD (pH = 7.4): 1.0188504
• Log P: 1.0477712
• Molar Refractivity: 104.3431 cm^3
• Polarizability: 35.175594 Å^3
• Polar Surface Area: 68.84 Å^2