4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide

• ChemBase ID: 855110
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CCN(CC1)CCOCC)Nc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCN(CC1)CCOCC
• InChI: InChI=1S/C18H27N3O3/c1-3-14-24-17-8-6-5-7-16(17)19-18(22)21-11-9-20(10-12-21)13-15-23-4-2/h3,5-8H,1,4,9-15H2,2H3,(H,19,22)
• InChIKey: NXFKPCNQECQEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide
• Synonyms: N-[2-(allyloxy)phenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.860057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6654487
• LogD (pH = 7.4): 1.941831
• Log P: 2.0552933
• Molar Refractivity: 96.8592 cm^3
• Polarizability: 36.68504 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.14
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8