N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 783440
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCc1cc2cc([nH]c2cc1)C
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C25H30N4O2/c1-18-14-21-15-20(9-10-22(21)28-18)17-27-24(30)16-23-25(31)26-11-13-29(23)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,23,28H,5,8,11-13,16-17H2,1H3,(H,26,31)(H,27,30)
• InChIKey: LHQCNAOKSWXDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 3
• Log P: 4.06
• LOG S: -3.94

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.351166
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1406898
• LogD (pH = 7.4): 2.5640934
• Log P: 2.7375464
• Molar Refractivity: 122.8882 cm^3
• Polarizability: 48.459366 Å^3
• Polar Surface Area: 77.23 Å^2