ethyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxylate

• ChemBase ID: 571962
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O4/c1-2-30-23(29)17-6-5-13-27(15-17)22(28)12-11-21-26-25-20(31-21)10-9-16-14-24-19-8-4-3-7-18(16)19/h3-4,7-8,14,17,24H,2,5-6,9-13,15H2,1H3
• InChIKey: SPMBPPVWKXGQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7754776
• LogD (pH = 7.4): 1.7754779
• Log P: 1.7754779
• Molar Refractivity: 116.5289 cm^3
• Polarizability: 45.267517 Å^3
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -5.96
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 7