4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase ID: 343335
• Molecular Formular: C19H26N8O
• Molecular Mass: 382.46274
• Monoisotopic Mass: 382.22295749
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-2-3-17-21-19(24-28-17)26-9-6-14(7-10-26)18-23-22-16(27(18)15-4-5-15)12-25-11-8-20-13-25/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: DCSYFHWSQFHZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0860497
• LogD (pH = 7.4): 1.5514842
• Log P: 1.6122022
• Molar Refractivity: 108.0242 cm^3
• Polarizability: 38.89371 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.01
• LOG S: -3.29
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 7