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

• ChemBase编号: 676266
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(O)(CCC1)CC)N1CCOCC1
• Canonical SMILES: CCC1(O)CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-4-19(26)6-5-7-23(13-19)17-20-12-14(18(2,3)16(24)25)15(21-17)22-8-10-27-11-9-22/h12,26H,4-11,13H2,1-3H3,(H,24,25)
• InChIKey: IPOIIUIQAZUUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6393723
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9331302
• LogD (pH = 7.4): 0.15865777
• Log P: 0.9608498
• 摩尔折射率: 103.9623 cm^3
• 极化性: 38.863113 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: 1.5
• LOG S: -2.85
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5