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

• ChemBase编号: 394367
• 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)cnc1N1CCC(CC1)CO)N1CCOCC1
• Canonical SMILES: OCC1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(24)25)14-11-19-17(22-5-3-13(12-23)4-6-22)20-15(14)21-7-9-26-10-8-21/h11,13,23H,3-10,12H2,1-2H3,(H,24,25)
• InChIKey: MMMMMMRIKSUXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8325105
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.14842688
• LogD (pH = 7.4): -0.60764796
• Log P: 0.17771178
• 摩尔折射率: 99.8389 cm^3
• 极化性: 37.032272 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: 0.83
• LOG S: -2.17
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5