ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase ID: 473420
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)OCC)CCC2)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-22-16(21)13-5-4-8-20(10-13)14-7-6-12(9-17-14)15-18-11(2)19-23-15/h6-7,9,13H,3-5,8,10H2,1-2H3
• InChIKey: HQZDIDGSKCOXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -4.49

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5334227
• LogD (pH = 7.4): 2.5908148
• Log P: 2.5916002
• Molar Refractivity: 96.7309 cm^3
• Polarizability: 32.5211 Å^3
• Polar Surface Area: 81.35 Å^2