1-(5-acetylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 838128
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ccc(cn1)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-14(23)15-7-8-18(21-13-15)22-11-9-20(10-12-22,19(24)25)27-17-6-4-3-5-16(17)26-2/h3-8,13H,9-12H2,1-2H3,(H,24,25)
• InChIKey: DYRHQSKNHODDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-acetylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-acetylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.301854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.22704765
• LogD (pH = 7.4): -1.11153
• Log P: 0.7242459
• 摩尔折射率: 99.6178 cm^3
• 极化性: 37.96575 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.43
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 6