ethyl 2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 853087
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(nnc(o1)CN1C(CC(=O)OCC)CCCC1)c1occc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-2-21-15(20)10-12-6-3-4-8-19(12)11-14-17-18-16(23-14)13-7-5-9-22-13/h5,7,9,12H,2-4,6,8,10-11H2,1H3
• InChIKey: VBXMHZYWTJTZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5091535
• LogD (pH = 7.4): 0.9739251
• Log P: 1.182097
• Molar Refractivity: 94.4597 cm^3
• Polarizability: 32.621456 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.16
• LOG S: -1.51
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 7