3-ethyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 472050
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: n1c(N2CC(C(=O)O)(CCC2)CC)ncc(c1N1CCOCC1)F
• Canonical SMILES: CCC1(CCCN(C1)c1ncc(c(n1)N1CCOCC1)F)C(=O)O
• InChI: InChI=1S/C16H23FN4O3/c1-2-16(14(22)23)4-3-5-21(11-16)15-18-10-12(17)13(19-15)20-6-8-24-9-7-20/h10H,2-9,11H2,1H3,(H,22,23)
• InChIKey: LSDGWZAFIMYYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8323352
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0467516
• LogD (pH = 7.4): -0.48212847
• Log P: 1.4904121
• 摩尔折射率: 88.4598 cm^3
• 极化性: 32.469837 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4