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

• ChemBase编号: 546455
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC(CC1)(O)CO)N1CCOCC1
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O5/c1-17(2,15(24)25)13-11-19-16(20-14(13)21-7-9-27-10-8-21)22-5-3-18(26,12-23)4-6-22/h11,23,26H,3-10,12H2,1-2H3,(H,24,25)
• InChIKey: UTFQPRHNHAOUJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8324814
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.0784742
• LogD (pH = 7.4): -1.8359212
• Log P: -1.0491183
• 摩尔折射率: 101.2028 cm^3
• 极化性: 37.69879 Å^3
• 极化表面积: 119.25 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: 7
• 质子供体: 3
• Log P: -0.05
• LOG S: -1.54
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 5