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

• ChemBase编号: 500768
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(ncc1CC)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(Oc1ccccc1OC)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-4-15-13-21-14(2)22-18(15)23-11-9-20(10-12-23,19(24)25)27-17-8-6-5-7-16(17)26-3/h5-8,13H,4,9-12H2,1-3H3,(H,24,25)
• InChIKey: VXFDJYPIGMBSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.464296
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3176891
• LogD (pH = 7.4): 0.22311701
• Log P: 1.3863214
• 摩尔折射率: 102.3028 cm^3
• 极化性: 38.695656 Å^3
• 极化表面积: 84.78 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: 2.63
• LOG S: -3.76
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6