2-(3-acetyl-1H-indol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 374800
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H22N4O2/c1-14(25)17-12-24(18-7-3-2-6-16(17)18)13-19(26)23-10-4-5-15(11-23)20-21-8-9-22-20/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,21,22)
• InChIKey: CWQULRIGDPBKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-indol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64590746
• LogD (pH = 7.4): 1.359202
• Log P: 1.4019285
• Molar Refractivity: 99.1819 cm^3
• Polarizability: 39.050594 Å^3
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.57
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4