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

• ChemBase ID: 686481
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(OC)cccc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C18H27N3O4/c1-24-11-5-8-19-17(22)12-15-18(23)20-9-10-21(15)13-14-6-3-4-7-16(14)25-2/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XSMZWXNGSBJSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8153239
• LogD (pH = 7.4): -0.18186076
• Log P: -0.16316685
• Molar Refractivity: 95.0555 cm^3
• Polarizability: 37.027924 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: 1.37
• LOG S: -0.37
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7