3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(2-methoxyethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 403706
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H31N3O5/c1-27-13-11-17-6-4-5-12-25(17)22(26)10-9-20-23-24-21(30-20)15-16-14-18(28-2)7-8-19(16)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3
• InChIKey: IPPGXPVFTURJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-(2-methoxyethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1082016
• LogD (pH = 7.4): 1.108202
• Log P: 1.108202
• Molar Refractivity: 113.7433 cm^3
• Polarizability: 43.30108 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.45
• LOG S: -3.65
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 7