methyl 1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate

• ChemBase ID: 540461
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c(OC)cccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C21H27N3O5/c1-27-17-9-4-3-7-15(17)10-11-18-22-23-19(29-18)12-13-20(25)24-14-6-5-8-16(24)21(26)28-2/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3
• InChIKey: DJHUWWMAGFBTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4735242
• LogD (pH = 7.4): 1.4735242
• Log P: 1.4735242
• Molar Refractivity: 106.901 cm^3
• Polarizability: 40.802853 Å^3
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.76
• LOG S: -4.45
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 7