2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 533295
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(c2c(ccc(c2)F)OC)C(=O)O)CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H25FN2O3/c1-5-20-9-8-19(11-17(20,2)3)15(16(21)22)13-10-12(18)6-7-14(13)23-4/h6-7,10,15H,5,8-9,11H2,1-4H3,(H,21,22)
• InChIKey: GFXZFPBMHMMHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: (4-ethyl-3,3-dimethylpiperazin-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid
• 别名: (4-ethyl-3,3-dimethylpiperazin-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.845913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24054012
• LogD (pH = 7.4): -0.25584042
• Log P: -0.23566672
• 摩尔折射率: 86.9659 cm^3
• 极化性: 33.77306 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.28
• LOG S: -5.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5