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

• ChemBase编号: 493845
• 分子式: C20H25FN4O3S
• 平均质量: 420.5009032
• 单一同位素质量: 420.1631399
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)CN1C(=O)CSC1=O
• InChI: InChI=1S/C20H25FN4O3S/c21-16-5-1-2-6-17(16)23-10-8-22(9-11-23)15-4-3-7-24(12-15)18(26)13-25-19(27)14-29-20(25)28/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: AVDIOLSKBDJARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-(2-{3-[4-(2-fluorophenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22924617
• LogD (pH = 7.4): 1.2338244
• Log P: 1.4294554
• 摩尔折射率: 110.1318 cm^3
• 极化性: 41.929268 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: 0.88
• LOG S: -2.89
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4