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

• ChemBase ID: 375153
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O3S/c1-23-14-5-3-4-13(10-14)12-20-8-6-19-17(22)15(20)11-16(21)18-7-9-24-2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: DRIRPPMKVZPDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1025915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14504471
• LogD (pH = 7.4): 0.59084415
• Log P: 0.61621803
• Molar Refractivity: 96.2725 cm^3
• Polarizability: 37.543846 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -1.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6