4-(1H-indol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase ID: 704618
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(N(C(=O)CCCc2c[nH]c3c2cccc3)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c26-20(9-5-6-16-14-23-18-8-2-1-7-17(16)18)25-13-10-22-15-19(25)21(27)24-11-3-4-12-24/h1-2,7-8,14,19,22-23H,3-6,9-13,15H2
• InChIKey: JLNWNBFJIRUPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-indol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
• Synonyms: 3-{4-oxo-4-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]butyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.161957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13296245
• LogD (pH = 7.4): 1.2729584
• Log P: 1.4395212
• Molar Refractivity: 105.0116 cm^3
• Polarizability: 41.958965 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.54
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 5