4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 422954
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(N2CC(COc3c(F)cccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-12-9-16(21-17(19)20-12)22-8-4-5-13(10-22)11-23-15-7-3-2-6-14(15)18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H2,19,20,21)
• InChIKey: RPZGIQQFKKLSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{3-[(2-fluorophenoxy)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.02227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1884518
• LogD (pH = 7.4): 2.3246071
• Log P: 3.0305376
• 摩尔折射率: 89.6221 cm^3
• 极化性: 32.843586 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.77
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4