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

• ChemBase编号: 781221
• 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)cnc1N1CCC(CC1)C(O)C)N1CCOCC1
• Canonical SMILES: CC(C1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)O
• InChI: InChI=1S/C19H30N4O4/c1-13(24)14-4-6-23(7-5-14)18-20-12-15(19(2,3)17(25)26)16(21-18)22-8-10-27-11-9-22/h12-14,24H,4-11H2,1-3H3,(H,25,26)
• InChIKey: APQBJPGPWODCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[4-(1-hydroxyethyl)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): 0.56500196
• LogD (pH = 7.4): -0.19107538
• Log P: 0.594287
• 摩尔折射率: 104.2577 cm^3
• 极化性: 38.863174 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: 1.17
• LOG S: -2.56
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5