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

• ChemBase编号: 497304
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: N1(C(c2c(ccc(c2)F)OC)C(=O)O)CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C22H27FN2O4/c1-22(2)14-24(10-11-25(22)16-6-5-7-17(13-16)28-3)20(21(26)27)18-12-15(23)8-9-19(18)29-4/h5-9,12-13,20H,10-11,14H2,1-4H3,(H,26,27)
• InChIKey: ATKLYPQGXSEQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3152814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1523868
• LogD (pH = 7.4): 1.0805079
• Log P: 1.1530409
• 摩尔折射率: 109.179 cm^3
• 极化性: 41.815372 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.03
• LOG S: -5.94
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6