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

• ChemBase编号: 371574
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-3-6-15-13-21-14-22-18(15)23-11-9-20(10-12-23,19(24)25)27-17-8-5-4-7-16(17)26-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,24,25)
• InChIKey: UIHQEWVYNXSREG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3121085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3762172
• LogD (pH = 7.4): 0.03099212
• Log P: 1.8759909
• 摩尔折射率: 102.2794 cm^3
• 极化性: 38.77045 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.96
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7