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

• ChemBase ID: 516456
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H29N3O5/c1-4-18(26)15-6-5-11-25(14-15)22(27)10-9-20-23-24-21(30-20)13-16-12-17(28-2)7-8-19(16)29-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
• InChIKey: SPGZFNMHKZQNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.633213
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4442639
• LogD (pH = 7.4): 1.444264
• Log P: 1.444264
• Molar Refractivity: 112.4281 cm^3
• Polarizability: 42.689068 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: 0.24
• LOG S: -3.31
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 6