1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 639349
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H21FN4O2/c1-12-18-16(19-23-12)11-21-7-5-20(6-8-21)10-13-3-4-14(17)15(9-13)22-2/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: UTCHNTQPDMOAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68926543
• LogD (pH = 7.4): 1.8301762
• Log P: 1.9080725
• 摩尔折射率: 86.5105 cm^3
• 极化性: 32.383625 Å^3

Provided by Chembridge

• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.27