2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase ID: 673079
• Molecular Formular: C21H32N4O4
• Molecular Mass: 404.50318
• Monoisotopic Mass: 404.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1CCOCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O4/c1-28-19-6-3-2-5-17(19)16-25-10-8-23-21(27)18(25)15-20(26)22-7-4-9-24-11-13-29-14-12-24/h2-3,5-6,18H,4,7-16H2,1H3,(H,22,26)(H,23,27)
• InChIKey: PJVTXBMJWNITFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• Synonyms: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-morpholinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4813688
• LogD (pH = 7.4): -0.48140347
• Log P: -0.31604728
• Molar Refractivity: 111.1056 cm^3
• Polarizability: 43.34594 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: 0.47
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8