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

• ChemBase编号: 837806
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(O)CCC1)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O4/c1-17(2,15(23)24)13-10-18-16(21-5-3-4-12(22)11-21)19-14(13)20-6-8-25-9-7-20/h10,12,22H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: XWQQFCJSHZDNHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.708063
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.1349365
• LogD (pH = 7.4): -0.6381961
• Log P: 0.16344103
• 摩尔折射率: 94.8001 cm^3
• 极化性: 35.202694 Å^3
• 极化表面积: 99.02 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.73
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4