(3R,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 521179
• 分子式: C14H21FN4O3
• 平均质量: 312.3399432
• 单一同位素质量: 312.15976877
• SMILES: n1c(N2C[C@@H]([C@H](CC2)CO)O)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H21FN4O3/c15-11-7-16-14(17-13(11)18-3-5-22-6-4-18)19-2-1-10(9-20)12(21)8-19/h7,10,12,20-21H,1-6,8-9H2/t10-,12+/m1/s1
• InChIKey: VSPOTUXMWDZMID-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434569
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.09995282
• LogD (pH = 7.4): 0.20701535
• Log P: 0.20858167
• 摩尔折射率: 80.9349 cm^3
• 极化性: 29.533047 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.84
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 3