2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 478989
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2cc([nH]c2cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H32N4O2/c1-16-11-19-12-18(7-8-20(19)26-16)14-25-22(28)13-21-23(29)24-9-10-27(21)15-17-5-3-2-4-6-17/h7-8,11-12,17,21,26H,2-6,9-10,13-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: QHWDZGQBRYSWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.16597845
• LogD (pH = 7.4): 1.8844752
• Log P: 2.3941267
• Molar Refractivity: 114.6646 cm^3
• Polarizability: 45.563625 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.23
• LOG S: -3.38
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6