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

• ChemBase编号: 334146
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)CSC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c21-13-18(9-14-5-2-1-3-6-14)7-4-8-19(12-18)15(22)10-20-16(23)11-25-17(20)24/h1-3,5-6,21H,4,7-13H2
• InChIKey: LIGKWXUQLXBCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9552459
• LogD (pH = 7.4): 0.9552459
• Log P: 0.9552459
• 摩尔折射率: 95.6189 cm^3
• 极化性: 37.225502 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.03
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5