ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase ID: 698979
• Molecular Formular: C21H37N3O4
• Molecular Mass: 395.53618
• Monoisotopic Mass: 395.27840668
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)CC(C)(C)C
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C21H37N3O4/c1-5-28-18(26)14-21(9-7-6-8-10-21)23-17(25)13-16-19(27)22-11-12-24(16)15-20(2,3)4/h16H,5-15H2,1-4H3,(H,22,27)(H,23,25)
• InChIKey: ZFZZMICPSAQCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-{2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• Synonyms: ethyl [1-({[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22871155
• LogD (pH = 7.4): 1.6484963
• Log P: 1.8200884
• Molar Refractivity: 107.4186 cm^3
• Polarizability: 42.67911 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.14
• LOG S: -1.55
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7