2-methyl-2-[4-(morpholin-4-yl)-2-(piperidin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 328684
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCCCC1)(C)C
• InChI: InChI=1S/C17H26N4O3/c1-17(2,15(22)23)13-12-18-16(21-6-4-3-5-7-21)19-14(13)20-8-10-24-11-9-20/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: GQDLDXJGHMPPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-(piperidin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-(piperidin-1-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-(4-morpholin-4-yl-2-piperidin-1-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.832514
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2201287
• LogD (pH = 7.4): 0.46421903
• Log P: 1.249405
• 摩尔折射率: 93.4386 cm^3
• 极化性: 34.542263 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.95
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4