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

• ChemBase编号: 668737
• 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)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-19(2,17(25)26)15-13-20-18(21-16(15)22-8-11-27-12-9-22)23-6-3-14(4-7-23)5-10-24/h13-14,24H,3-12H2,1-2H3,(H,25,26)
• InChIKey: DLWRJDKDYVSAMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8325117
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.51504135
• LogD (pH = 7.4): -0.24101378
• Log P: 0.54432523
• 摩尔折射率: 104.5169 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 6