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

• ChemBase ID: 560865
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-2-19(27)15-6-5-11-26(14-15)22(28)10-9-20-24-25-21(29-20)12-16-13-23-18-8-4-3-7-17(16)18/h3-4,7-8,13,15,23H,2,5-6,9-12,14H2,1H3
• InChIKey: HQIORZLNVBENKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.95975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8583684
• LogD (pH = 7.4): 1.8583685
• Log P: 1.8583685
• Molar Refractivity: 110.5882 cm^3
• Polarizability: 42.799667 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -4.89
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6