2-(5-fluoro-2-methoxyphenyl)-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 468709
• 分子式: C17H21FN4O4
• 平均质量: 364.3714432
• 单一同位素质量: 364.15468339
• SMILES: c1(C(N2CCN(Cc3nc(on3)C)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1noc(n1)C)C(=O)O)F
• InChI: InChI=1S/C17H21FN4O4/c1-11-19-15(20-26-11)10-21-5-7-22(8-6-21)16(17(23)24)13-9-12(18)3-4-14(13)25-2/h3-4,9,16H,5-8,10H2,1-2H3,(H,23,24)
• InChIKey: GRRWFCWJIQWLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (5-fluoro-2-methoxyphenyl){4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4543815
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25723046
• LogD (pH = 7.4): -1.5945578
• Log P: -0.107208766
• 摩尔折射率: 92.3404 cm^3
• 极化性: 34.835503 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.97
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6