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

• ChemBase ID: 366975
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C24H29N3O4/c1-30-20-10-5-7-18(15-20)17-26-23(28)16-21-24(29)25-12-14-27(21)13-6-9-19-8-3-4-11-22(19)31-2/h3-11,15,21H,12-14,16-17H2,1-2H3,(H,25,29)(H,26,28)/b9-6+
• InChIKey: XPLLLSVOYRQXFT-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5388348
• LogD (pH = 7.4): 1.9903147
• Log P: 2.0005665
• Molar Refractivity: 120.541 cm^3
• Polarizability: 46.41822 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -2.55
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7