N-(2-hydroxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 488455
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O4/c1-21(12-13-23)18(24)14-16-19(25)20-9-11-22(16)10-5-7-15-6-3-4-8-17(15)26-2/h3-8,16,23H,9-14H2,1-2H3,(H,20,25)/b7-5+
• InChIKey: KDRIWQAFYIJMGY-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(2-hydroxyethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5276045
• LogD (pH = 7.4): -0.04414085
• Log P: -0.032661356
• Molar Refractivity: 100.6542 cm^3
• Polarizability: 38.624844 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.79
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8