2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 560700
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(OC)CCC1)N1CCOCC1
• Canonical SMILES: COC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(23)24)14-11-19-17(22-6-4-5-13(12-22)25-3)20-15(14)21-7-9-26-10-8-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: HJPYYUNFDOTKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(3-methoxypiperidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(3-methoxypiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7080617
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7780629
• LogD (pH = 7.4): 0.0048635714
• Log P: 0.8065713
• 摩尔折射率: 99.5513 cm^3
• 极化性: 37.1018 Å^3
• 极化表面积: 88.02 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: 1.07
• LOG S: -2.38
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5