1-cyclohexyl-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}piperazin-2-one

• ChemBase ID: 689819
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: C1(CC(=O)N2CC(=O)N(CC2)C2CCCCC2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCCC1)C(C)C
• InChI: InChI=1S/C19H32N4O3/c1-14(2)22-9-8-20-19(26)16(22)12-17(24)21-10-11-23(18(25)13-21)15-6-4-3-5-7-15/h14-16H,3-13H2,1-2H3,(H,20,26)
• InChIKey: NGALSVBZQJPTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetyl]piperazin-2-one
• Synonyms: 1-cyclohexyl-4-[(1-isopropyl-3-oxo-2-piperazinyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -0.21
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.5126917
• LogD (pH = 7.4): -0.14637673
• Log P: 2.4452634E-4
• Molar Refractivity: 98.8803 cm^3
• Polarizability: 38.719208 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.0181675
• H Acceptors: 4