N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 474596
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Nc2c(onc2C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C15H22N6O3/c1-4-21-13(17-18-15(21)23)11-5-7-20(8-6-11)14(22)16-12-9(2)19-24-10(12)3/h11H,4-8H2,1-3H3,(H,16,22)(H,18,23)
• InChIKey: SFWVMYLHZQCPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.299818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33730128
• LogD (pH = 7.4): 0.33681047
• Log P: 0.33732164
• Molar Refractivity: 89.1234 cm^3
• Polarizability: 32.341778 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.56
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3