4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 435815
• 分子式: C15H24N2O2S2
• 平均质量: 328.49326
• 单一同位素质量: 328.12792002
• SMILES: S1(=O)(=O)CCN(Cc2scc(c2)CN2CCCCC2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C15H24N2O2S2/c18-21(19)8-6-17(7-9-21)12-15-10-14(13-20-15)11-16-4-2-1-3-5-16/h10,13H,1-9,11-12H2
• InChIKey: FLXSKVBSAVDOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

Provided by Chembridge

• Log P: 0.72
• LOG S: -1.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 87.7771 cm^3
• 极化性: 35.010708 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49387366
• LogD (pH = 7.4): 1.037303
• Log P: 1.2796437