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

• ChemBase编号: 786506
• 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)cnc1N1CCC(CC1)O)N1CCOCC1
• Canonical SMILES: OC1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O4/c1-17(2,15(23)24)13-11-18-16(21-5-3-12(22)4-6-21)19-14(13)20-7-9-25-10-8-20/h11-12,22H,3-10H2,1-2H3,(H,23,24)
• InChIKey: BZRUFQVSTNKMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8324852
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.31214514
• LogD (pH = 7.4): -1.0694152
• Log P: -0.2827984
• 摩尔折射率: 95.0209 cm^3
• 极化性: 35.202744 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: 0.55
• LOG S: -1.83
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4