3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one

• ChemBase ID: 340385
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: n1c(oc(n1)CCC(=O)N1CC(C(=O)CC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5/c1-2-15(24)14-4-3-9-23(11-14)19(25)8-7-18-21-22-20(28-18)13-5-6-16-17(10-13)27-12-26-16/h5-6,10,14H,2-4,7-9,11-12H2,1H3
• InChIKey: BLFBIXPQOJFXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(1-{3-[5-(1,3-benzodioxol-5-yl)-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): 1.4502056
• LogD (pH = 7.4): 1.4502057
• Log P: 1.4502057
• Molar Refractivity: 111.2076 cm^3
• Polarizability: 39.04618 Å^3
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.19
• LOG S: -2.7
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 5