3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 707047
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC(CC2)OCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H24N2O4S/c20-17(10-14-5-9-24(21,22)13-14)19-7-3-16(4-8-19)23-12-15-2-1-6-18-11-15/h1-2,6,11,14,16H,3-5,7-10,12-13H2
• InChIKey: DCCIGOOHFFAXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}-1λ^6-thiolane-1,1-dione
• 别名: 3-[({1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0532494
• LogD (pH = 7.4): -0.9939252
• Log P: -0.9930998
• 摩尔折射率: 91.1928 cm^3
• 极化性: 36.18542 Å^3
• 极化表面积: 76.57 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: 0
• Log P: -0.5
• LOG S: -1.35
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 5