1-(2,6-dimethylpyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 781855
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1cc(C)nc(c1)C)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-14-12-16(13-15(2)21-14)22-10-8-20(9-11-22,19(23)24)26-18-7-5-4-6-17(18)25-3/h4-7,12-13H,8-11H2,1-3H3,(H,23,24)
• InChIKey: UYLNCBHUELSRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6367037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18468618
• LogD (pH = 7.4): 0.17564811
• Log P: 0.18178411
• 摩尔折射率: 98.0845 cm^3
• 极化性: 37.729805 Å^3
• 极化表面积: 71.89 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: 3.03
• LOG S: -3.99
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5