2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase ID: 491209
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-6-2-4-17(12-18)15-25-11-10-24-21(27)19(25)13-20(26)23-9-7-16-5-3-8-22-14-16/h2-6,8,12,14,19H,7,9-11,13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QDHKMIKTEDVPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• Synonyms: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23284423
• LogD (pH = 7.4): 0.59262836
• Log P: 0.6193108
• Molar Refractivity: 106.3573 cm^3
• Polarizability: 41.329086 Å^3
• Polar Surface Area: 83.56 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: 1.42
• LOG S: -1.41
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7