4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 821650
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C(C(=O)N1CCOCC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-26-18-7-3-2-5-16(18)6-4-9-22-10-8-21-20(25)17(22)15-19(24)23-11-13-27-14-12-23/h2-7,17H,8-15H2,1H3,(H,21,25)/b6-4+
• InChIKey: AZYFAISJHJBXSI-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.023503482
• LogD (pH = 7.4): 0.42866403
• Log P: 0.4389402
• Molar Refractivity: 103.4364 cm^3
• Polarizability: 39.811203 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -0.73
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5