N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(methylsulfanyl)benzamide

• ChemBase ID: 692699
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2ccc(SC)cc2)cccn1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24N4O2S/c1-15(25)23-10-12-24(13-11-23)19-17(4-3-9-21-19)14-22-20(26)16-5-7-18(27-2)8-6-16/h3-9H,10-14H2,1-2H3,(H,22,26)
• InChIKey: HDHGHYSYPBPVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(methylsulfanyl)benzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.279358
• LogD (pH = 7.4): 1.936081
• Log P: 1.9590954
• Molar Refractivity: 110.3111 cm^3
• Polarizability: 41.25066 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -4.19
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4