2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 336001
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H31N3O3S/c1-14-15(2)18(26-3)7-6-16(14)13-23-10-9-22-20(25)17(23)12-19(24)21-8-5-11-27-4/h6-7,17H,5,8-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: JIRWTCVJQQBLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• Synonyms: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77359694
• LogD (pH = 7.4): 1.8015827
• Log P: 1.8589281
• Molar Refractivity: 111.0663 cm^3
• Polarizability: 42.90855 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -2.1
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7