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

• ChemBase编号: 825107
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)CSC1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H26N2O4S/c23-15-20(9-4-8-16-6-2-1-3-7-16)10-5-11-21(14-20)17(24)12-22-18(25)13-27-19(22)26/h1-3,6-7,23H,4-5,8-15H2
• InChIKey: AGABWXOYRXOZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8443832
• LogD (pH = 7.4): 1.8443832
• Log P: 1.8443832
• 摩尔折射率: 104.8209 cm^3
• 极化性: 40.82203 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.07
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7