3-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 782685
• 分子式: C17H28N2O2S2
• 平均质量: 356.54642
• 单一同位素质量: 356.15922015
• SMILES: S1(=O)(=O)CC(N(Cc2scc(c2)CN2CCCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H28N2O2S2/c1-2-19(16-6-9-23(20,21)14-16)12-17-10-15(13-22-17)11-18-7-4-3-5-8-18/h10,13,16H,2-9,11-12,14H2,1H3
• InChIKey: KWUXIGJXYWTAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0185986
• LogD (pH = 7.4): 1.423346
• Log P: 1.7561784
• 摩尔折射率: 97.4749 cm^3
• 极化性: 38.687344 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6