5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethyl-1H-indole

• ChemBase ID: 822786
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C22H26N4O/c1-4-24-8-7-18-15-19(5-6-21(18)24)22(27)26-11-9-25(10-12-26)20-13-16(2)23-17(3)14-20/h5-8,13-15H,4,9-12H2,1-3H3
• InChIKey: OQLIJOYYPZEKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethyl-1H-indole
• IUPAC Traditional name: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethylindole
• Synonyms: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-ethyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82238835
• LogD (pH = 7.4): 1.1217191
• Log P: 2.733792
• Molar Refractivity: 109.2363 cm^3
• Polarizability: 41.983143 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -3.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3