N-cyclohexyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 766268
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(C1N(C(C)C)CCNC1=O)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)24-13-12-23-21(27)19(24)14-20(26)25(18-9-4-3-5-10-18)15-17-8-6-7-11-22-17/h6-8,11,16,18-19H,3-5,9-10,12-15H2,1-2H3,(H,23,27)
• InChIKey: GQMGJXOWCHWVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: N-cyclohexyl-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27662775
• LogD (pH = 7.4): 1.5367811
• Log P: 1.6416492
• Molar Refractivity: 105.0826 cm^3
• Polarizability: 41.378094 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -1.32
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6