1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 832072
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(nc(cc1N1CCC(C(=O)O)(CC1)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-2-12-11-13(18-15(17-12)20-7-9-24-10-8-20)19-5-3-16(23,4-6-19)14(21)22/h11,23H,2-10H2,1H3,(H,21,22)
• InChIKey: IUFOHWGLYLIZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1518817
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.9914574
• LogD (pH = 7.4): -1.2557733
• Log P: -0.985362
• 摩尔折射率: 89.9806 cm^3
• 极化性: 33.304157 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.75
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4