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

• ChemBase编号: 714486
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.1685705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6238241
• LogD (pH = 7.4): -0.9375015
• Log P: -0.628341
• 摩尔折射率: 98.6128 cm^3
• 极化性: 38.148994 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.85
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5