N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 776576
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1cnccc1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C16H24N4O2S/c1-23-9-3-6-18-15(21)10-14-16(22)19-7-8-20(14)12-13-4-2-5-17-11-13/h2,4-5,11,14H,3,6-10,12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: FMCFDLZEJFMWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[3-(methylthio)propyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8162758
• LogD (pH = 7.4): -0.24337728
• Log P: -0.22791591
• Molar Refractivity: 92.3638 cm^3
• Polarizability: 35.967686 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: 0.78
• LOG S: -1.05
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7