2-(3-fluoro-4-methoxyphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 510875
• 分子式: C17H24FNO5
• 平均质量: 341.3745632
• 单一同位素质量: 341.16385109
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COCCOC1CCN(CC1)C(c1ccc(c(c1)F)OC)C(=O)O
• InChI: InChI=1S/C17H24FNO5/c1-22-9-10-24-13-5-7-19(8-6-13)16(17(20)21)12-3-4-15(23-2)14(18)11-12/h3-4,11,13,16H,5-10H2,1-2H3,(H,20,21)
• InChIKey: UBNAHWYZIAPUSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2059536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2218528
• LogD (pH = 7.4): -1.2530214
• Log P: -1.2216065
• 摩尔折射率: 86.6292 cm^3
• 极化性: 33.703976 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.92
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8