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

• ChemBase编号: 625443
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N5O2S/c1-3-20-23-24-22(29-20)30-16-21(28)27-10-6-8-18(15-27)25-11-13-26(14-12-25)19-9-5-4-7-17(19)2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3
• InChIKey: JHDMSSUAWNMINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)-4-(2-methylphenyl)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): 0.7962562
• LogD (pH = 7.4): 2.3614635
• Log P: 2.6336825
• 摩尔折射率: 122.9513 cm^3
• 极化性: 46.171818 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.82
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5