3-{2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 331460
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C20H26N4O3S/c25-18(14-24-19(26)15-28-20(24)27)23-8-4-7-17(13-23)22-11-9-21(10-12-22)16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2
• InChIKey: OYJXUBFTBXOZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.12987
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9275134
• LogD (pH = 7.4): 0.787242
• Log P: 1.2867535
• 摩尔折射率: 109.9154 cm^3
• 极化性: 42.21336 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4