2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase ID: 412943
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H27N3O4S/c1-24-15-5-4-13(10-16(15)25-2)12-21-8-6-20-18(23)14(21)11-17(22)19-7-9-26-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: KIACIVSIFNDNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.04762524
• LogD (pH = 7.4): 0.4466297
• Log P: 0.4585468
• Molar Refractivity: 102.7357 cm^3
• Polarizability: 40.078 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: 1.61
• LOG S: -1.15
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6