N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 592767
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c20-16-12-24(22,23)11-15(16)18-17(21)10-19-8-6-14(7-9-19)13-4-2-1-3-5-13/h1-5,14-16,20H,6-12H2,(H,18,21)/t15-,16-/m1/s1
• InChIKey: HNEAVIMWDRXEEC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-(4-phenylpiperidin-1-yl)acetamide

理论计算性质

JChem

• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.000327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95211583
• LogD (pH = 7.4): -0.56226647
• Log P: -0.5541356
• 摩尔折射率: 90.8117 cm^3
• 极化性: 36.61046 Å^3

Provided by Chembridge

• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.16