1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 851548
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-4-15-12-17(22-14(3)21-15)23-10-7-19(8-11-23,18(24)25)26-16-6-5-9-20-13(16)2/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: XMZXJJUUABDGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.224484
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.41102177
• LogD (pH = 7.4): -0.59913766
• Log P: -0.23466308
• 摩尔折射率: 97.8504 cm^3
• 极化性: 37.04465 Å^3
• 极化表面积: 88.44 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: 2.21
• LOG S: -3.29
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5