1-[2-(propan-2-ylsulfanyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 489844
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N1(C(C(=O)NCc2cnccc2)CNCC1)C(=O)CSC(C)C
• Canonical SMILES: CC(SCC(=O)N1CCNCC1C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C16H24N4O2S/c1-12(2)23-11-15(21)20-7-6-18-10-14(20)16(22)19-9-13-4-3-5-17-8-13/h3-5,8,12,14,18H,6-7,9-11H2,1-2H3,(H,19,22)
• InChIKey: BTJWRCFSYBQAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-ylsulfanyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[2-(isopropylsulfanyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-[(isopropylthio)acetyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9713081
• LogD (pH = 7.4): -0.4936649
• Log P: -0.32598913
• Molar Refractivity: 91.7652 cm^3
• Polarizability: 35.972538 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -0.83
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6