1-[(5-ethylpyridin-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 737298
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C20H23FN2O3/c1-2-15-7-8-16(22-13-15)14-23-11-9-20(10-12-23,19(24)25)26-18-6-4-3-5-17(18)21/h3-8,13H,2,9-12,14H2,1H3,(H,24,25)
• InChIKey: ZTKMQDFMMVLAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.140036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53294104
• LogD (pH = 7.4): 0.22276422
• Log P: 0.5345371
• 摩尔折射率: 95.8888 cm^3
• 极化性: 37.179226 Å^3
• 极化表面积: 62.66 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: 2.91
• LOG S: -5.07
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6