2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 714486
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c(N3CCN(CC3)C)nccc2)CC1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H26N4O3S/c1-20-6-8-21(9-7-20)17-15(3-2-5-18-17)12-19-16(22)11-14-4-10-25(23,24)13-14/h2-3,5,14H,4,6-13H2,1H3,(H,19,22)
• InChIKey: FAZXSMKMIHKXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1685705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6238241
• LogD (pH = 7.4): -0.9375015
• Log P: -0.628341
• Molar Refractivity: 98.6128 cm^3
• Polarizability: 38.148994 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.56
• LOG S: -1.85
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5