butyl 3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 567352
• Molecular Formular: C15H26N4O3
• Molecular Mass: 310.39194
• Monoisotopic Mass: 310.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)OCCCC)CCC1)CC
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H26N4O3/c1-4-6-10-22-15(21)18-9-7-8-12(11-18)13-16-17(3)14(20)19(13)5-2/h12H,4-11H2,1-3H3
• InChIKey: ZRNDLBDMOSNJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: butyl 3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• Synonyms: butyl 3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0569193
• LogD (pH = 7.4): 2.0569193
• Log P: 2.0569193
• Molar Refractivity: 83.0483 cm^3
• Polarizability: 31.929152 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -3.0
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 6