N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 511974
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC(C)(C)C)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCSC(C)(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-18(2,3)25-11-9-20-16(23)12-15-17(24)21-8-10-22(15)13-14-6-4-5-7-19-14/h4-7,15H,8-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: VRADUIIAVSSTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(tert-butylthio)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.718118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19423048
• LogD (pH = 7.4): 0.3773994
• Log P: 0.38031453
• Molar Refractivity: 101.0834 cm^3
• Polarizability: 39.649483 Å^3
• Polar Surface Area: 74.33 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: -0.3
• LOG S: -1.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8