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

• ChemBase ID: 415462
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-2-22-11-9-20-18(22)15-7-5-10-23(13-15)19(24)17-12-14-6-3-4-8-16(14)21-17/h3-4,6,8-9,11-12,15,21H,2,5,7,10,13H2,1H3
• InChIKey: FSLXANKBKHAZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.631871
• LogD (pH = 7.4): 2.2716339
• Log P: 2.3006897
• Molar Refractivity: 94.5768 cm^3
• Polarizability: 36.86818 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.71
• LOG S: -2.16
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3