N-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide

• ChemBase ID: 415175
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-15-5-7-16(8-6-15)25-21(28)19-13-23-9-10-26(19)20(27)11-14-12-24-18-4-2-1-3-17(14)18/h1-8,12,19,23-24H,9-11,13H2,(H,25,28)
• InChIKey: LLSDIHGBHFJCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-1-(1H-indol-3-ylacetyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3836775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5088864
• LogD (pH = 7.4): 1.9146805
• Log P: 2.0811806
• Molar Refractivity: 105.1467 cm^3
• Polarizability: 40.864014 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -4.01
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4