2-[4-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy]acetic acid

• ChemBase编号: 843294
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)O)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cc(ccc1OCC(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-26-19-8-10-23(11-9-19)13-17-12-16(15-2-5-18(22)6-3-15)4-7-20(17)27-14-21(24)25/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,25)
• InChIKey: BASGAVNDLRDNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy]acetic acid
• IUPAC传统名: 4-(4-fluorophenyl)-2-[(4-methoxypiperidin-1-yl)methyl]phenoxyacetic acid
• 别名: ({4'-fluoro-3-[(4-methoxypiperidin-1-yl)methyl]biphenyl-4-yl}oxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5401926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25341335
• LogD (pH = 7.4): 0.23101036
• Log P: 0.25534377
• 摩尔折射率: 100.9766 cm^3
• 极化性: 40.16428 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.26
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7