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

• ChemBase编号: 503850
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H28N4O4S/c1-29-18-7-3-2-6-17(18)23-11-9-22(10-12-23)16-5-4-8-24(13-16)19(26)14-25-20(27)15-30-21(25)28/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: IVHQWVQLCSVUQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12987
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.780889
• LogD (pH = 7.4): 0.8201885
• Log P: 1.1290822
• 摩尔折射率: 116.3786 cm^3
• 极化性: 44.750263 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.18
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4