2-{2-[3-(hydroxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 360711
• 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(CO)CCC1)N1CCOCC1
• Canonical SMILES: OCC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(24)25)14-10-19-17(22-5-3-4-13(11-22)12-23)20-15(14)21-6-8-26-9-7-21/h10,13,23H,3-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: ULBJHAPISKJVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7555292
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.18333648
• LogD (pH = 7.4): -0.57417387
• Log P: 0.21160121
• 摩尔折射率: 99.7401 cm^3
• 极化性: 37.032265 Å^3
• 极化表面积: 99.02 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: 2
• Log P: 0.79
• LOG S: -2.14
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5