4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 439154
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nc(C)nc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-13-14(2)21-15(3)22-18(13)23-11-9-20(10-12-23,19(24)25)27-17-8-6-5-7-16(17)26-4/h5-8H,9-12H2,1-4H3,(H,24,25)
• InChIKey: XHUIAOCCCOSDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4816878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.59728366
• LogD (pH = 7.4): 0.021614656
• Log P: 0.61496174
• 摩尔折射率: 102.2933 cm^3
• 极化性: 38.62031 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.69
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5