1-ethyl-4-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 702925
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc(no1)CCOC)C1N(Cc2c3ccn(c3ccc2)CC)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C21H28N4O2/c1-3-24-13-10-17-16(7-6-9-18(17)24)15-25-12-5-4-8-19(25)21-22-20(23-27-21)11-14-26-2/h6-7,9-10,13,19H,3-5,8,11-12,14-15H2,1-2H3
• InChIKey: IHUOIIHTFUNHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-ethyl-4-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)indole
• Synonyms: 1-ethyl-4-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7195739
• LogD (pH = 7.4): 3.3813694
• Log P: 3.7656488
• Molar Refractivity: 107.5527 cm^3
• Polarizability: 41.815342 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.29
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7