N-[2-(methylsulfanyl)ethyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 567916
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H25N3O2S/c1-26-11-9-21-19(24)13-18-20(25)22-8-10-23(18)14-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,12,18H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: QKGDGIIMFKYBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(methylthio)ethyl]-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5226155
• LogD (pH = 7.4): 1.6814258
• Log P: 1.7633661
• Molar Refractivity: 106.2595 cm^3
• Polarizability: 42.529564 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -2.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6