4-[4-(3-fluorophenoxy)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 542505
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(N2CCC(Oc3cc(F)ccc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O2/c1-22-15-10-14(19-16(18)20-15)21-7-5-12(6-8-21)23-13-4-2-3-11(17)9-13/h2-4,9-10,12H,5-8H2,1H3,(H2,18,19,20)
• InChIKey: FZFWFPHFQNHCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenoxy)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[4-(3-fluorophenoxy)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(3-fluorophenoxy)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.355412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5102053
• LogD (pH = 7.4): 2.7131796
• Log P: 2.8337963
• 摩尔折射率: 87.0881 cm^3
• 极化性: 31.796589 Å^3
• 极化表面积: 73.5 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.34
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4