4-(2-fluoro-5-methylphenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 333111
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1cccc(n1)C)C(=O)O)F
• InChI: InChI=1S/C20H23FN2O3/c1-14-6-7-17(21)18(12-14)26-20(19(24)25)8-10-23(11-9-20)13-16-5-3-4-15(2)22-16/h3-7,12H,8-11,13H2,1-2H3,(H,24,25)
• InChIKey: FLFHEWQKWUOLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2319715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20994236
• LogD (pH = 7.4): -0.045406442
• Log P: 0.20921403
• 摩尔折射率: 95.8793 cm^3
• 极化性: 37.105114 Å^3
• 极化表面积: 62.66 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: 2.84
• LOG S: -5.01
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5