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

• ChemBase ID: 529556
• Molecular Formular: C21H35N3O4
• Molecular Mass: 393.5203
• Monoisotopic Mass: 393.26275662
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1N(CCNC1=O)CC=C(C)C
• InChI: InChI=1S/C21H35N3O4/c1-4-28-19(26)15-21(9-6-5-7-10-21)23-18(25)14-17-20(27)22-11-13-24(17)12-8-16(2)3/h8,17H,4-7,9-15H2,1-3H3,(H,22,27)(H,23,25)
• InChIKey: VEWXNOQEHSEDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.190484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6422335
• LogD (pH = 7.4): 1.5209776
• Log P: 1.5590304
• Molar Refractivity: 108.3945 cm^3
• Polarizability: 42.43433 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.99
• LOG S: -1.72