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

• ChemBase ID: 827861
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-26-14-16-6-4-5-11-24(16)21(25)10-9-19-22-23-20(29-19)13-15-12-17(27-2)7-8-18(15)28-3/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3
• InChIKey: INGBOXKRIGNXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0482421
• LogD (pH = 7.4): 1.0482422
• Log P: 1.0482422
• Molar Refractivity: 108.8779 cm^3
• Polarizability: 41.46787 Å^3
• Polar Surface Area: 86.92 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: 0.35
• LOG S: -3.5
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6