1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 765204
• 分子式: C20H26FN5O2S
• 平均质量: 419.5161432
• 单一同位素质量: 419.17912432
• SMILES: o1c(nnc1C)SCC(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C20H26FN5O2S/c1-15-22-23-20(28-15)29-14-19(27)26-8-2-3-18(13-26)25-11-9-24(10-12-25)17-6-4-16(21)5-7-17/h4-7,18H,2-3,8-14H2,1H3
• InChIKey: SJTSNIZHQMNVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 1-(4-fluorophenyl)-4-(1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.697472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16418572
• LogD (pH = 7.4): 1.3399358
• Log P: 1.5624272
• 摩尔折射率: 113.4996 cm^3
• 极化性: 42.27885 Å^3
• 极化表面积: 65.71 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: 0.74
• LOG S: -3.05
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5