2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 862274
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: c1(C(N2CCN(C3CCN(CC3)C)CC2)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N1CCN(CC1)C1CCN(CC1)C)C(=O)O)F
• InChI: InChI=1S/C19H28FN3O3/c1-21-7-5-14(6-8-21)22-9-11-23(12-10-22)18(19(24)25)16-13-15(26-2)3-4-17(16)20/h3-4,13-14,18H,5-12H2,1-2H3,(H,24,25)
• InChIKey: DVOBQKHBMQUMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8451252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2288563
• LogD (pH = 7.4): -1.3133174
• Log P: -1.3008977
• 摩尔折射率: 98.6114 cm^3
• 极化性: 38.25238 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.43
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5