2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 484350
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C21H29N3O3/c1-4-12-23(13-5-2)20(25)15-19-21(26)22-11-14-24(19)16-17-7-9-18(10-8-17)27-6-3/h4-5,7-10,19H,1-2,6,11-16H2,3H3,(H,22,26)
• InChIKey: RKWODCXPRHDFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-diallyl-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0540155
• LogD (pH = 7.4): 1.8377107
• Log P: 1.8668326
• Molar Refractivity: 107.1173 cm^3
• Polarizability: 41.355564 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -1.19
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8