4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 845224
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Nc1c(C)noc1C
• InChI: InChI=1S/C17H26N6O2/c1-11-15(12(2)25-20-11)18-16(24)22-8-6-13(7-9-22)23-10-14(19-21-23)17(3,4)5/h10,13H,6-9H2,1-5H3,(H,18,24)
• InChIKey: QNRIAXSEBWOIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• Synonyms: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3,5-dimethyl-4-isoxazolyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.36699 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.716131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.807993
• LogD (pH = 7.4): 1.8078135
• Log P: 1.808013
• Molar Refractivity: 107.6496 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -2.98