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

• ChemBase ID: 478567
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O4/c1-23-9-7-18-16(21)11-15-17(22)19-6-8-20(15)12-13-4-3-5-14(10-13)24-2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: OIBVQTYUZVXZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.98438925
• LogD (pH = 7.4): -0.24850123
• Log P: -0.22312659
• Molar Refractivity: 90.1901 cm^3
• Polarizability: 35.19193 Å^3
• Polar Surface Area: 79.9 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: 1.11
• LOG S: -0.17
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6