2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3,7-trimethyl-1H-indole

• ChemBase ID: 402591
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H28N4O/c1-5-25-13-11-23-21(25)17-9-7-12-26(14-17)22(27)20-16(3)18-10-6-8-15(2)19(18)24(20)4/h6,8,10-11,13,17H,5,7,9,12,14H2,1-4H3
• InChIKey: LZFPUUICJQDJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,3,7-trimethylindole
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8823898
• LogD (pH = 7.4): 3.5221572
• Log P: 3.5512085
• Molar Refractivity: 109.5559 cm^3
• Polarizability: 42.162357 Å^3
• Polar Surface Area: 43.06 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: 2.03
• LOG S: -3.59
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3