1-(4-acetylpiperazin-1-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}ethan-1-one

• ChemBase ID: 749277
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(CC1N(C/C=C/c2ccccc2)CCOC1)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CC1COCCN1C/C=C/c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-18(25)22-10-12-24(13-11-22)21(26)16-20-17-27-15-14-23(20)9-5-8-19-6-3-2-4-7-19/h2-8,20H,9-17H2,1H3/b8-5+
• InChIKey: PSJYLXCGYPPUEM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}ethanone
• Synonyms: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-4-[(2E)-3-phenyl-2-propen-1-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49111548
• LogD (pH = 7.4): 0.7045779
• Log P: 0.79524434
• Molar Refractivity: 106.3849 cm^3
• Polarizability: 40.962185 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5