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

• ChemBase ID: 561922
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(NC(=O)N2CCC(n3nnc(c3)CCC)CC2)c(onc1C)C
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C16H24N6O2/c1-4-5-13-10-22(20-18-13)14-6-8-21(9-7-14)16(23)17-15-11(2)19-24-12(15)3/h10,14H,4-9H2,1-3H3,(H,17,23)
• InChIKey: YLHHTYOOBJYZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.716131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.15356
• LogD (pH = 7.4): 1.1533816
• Log P: 1.153581
• Molar Refractivity: 103.1751 cm^3
• Polarizability: 33.537334 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.65
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4