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

• ChemBase编号: 741938
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)CN2CCC(CC2)c2ccccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C18H26N2O4S/c1-19(16-12-25(23,24)13-17(16)21)18(22)11-20-9-7-15(8-10-20)14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: ABFBYFIFOFNBPH-IAGOWNOFSA-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]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.695707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87549293
• LogD (pH = 7.4): -0.34396937
• Log P: -0.33045956
• 摩尔折射率: 95.7084 cm^3
• 极化性: 38.4457 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.08
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4