3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 668570
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1c(c(cnc1c1cc(cc(c1)CCC1NCCCC1)O)F)N1CCOCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C21H27FN4O2/c22-19-14-24-20(25-21(19)26-7-9-28-10-8-26)16-11-15(12-18(27)13-16)4-5-17-3-1-2-6-23-17/h11-14,17,23,27H,1-10H2
• InChIKey: OXOHXCQIPNUULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.409714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52188605
• LogD (pH = 7.4): 1.1867173
• Log P: 2.8781257
• 摩尔折射率: 118.5635 cm^3
• 极化性: 41.156567 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.73
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5