3-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 726229
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)CSC1=O)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c22-14-19(9-7-15-5-2-1-3-6-15)8-4-10-20(13-19)16(23)11-21-17(24)12-26-18(21)25/h1-3,5-6,22H,4,7-14H2
• InChIKey: KKYDKMNPLHYSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.034348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3998146
• LogD (pH = 7.4): 1.3998146
• Log P: 1.3998146
• 摩尔折射率: 100.2199 cm^3
• 极化性: 38.986645 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.72
• LOG S: -3.6
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6