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

• ChemBase编号: 502548
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(CC(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1nonc1C
• InChI: InChI=1S/C20H26FN5O2/c1-15-18(23-28-22-15)13-20(27)26-8-4-5-16(14-26)24-9-11-25(12-10-24)19-7-3-2-6-17(19)21/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: PUPJYRQUEKTXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17885953
• LogD (pH = 7.4): 1.5665874
• Log P: 1.7226201
• 摩尔折射率: 105.5666 cm^3
• 极化性: 39.19106 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.6
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4