1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenoxy)ethyl]piperidin-4-amine

• ChemBase编号: 485184
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCOc1c(F)cccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCOc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O/c1-3-16-14-23-15(2)24-20(16)25-11-8-17(9-12-25)22-10-13-26-19-7-5-4-6-18(19)21/h4-7,14,17,22H,3,8-13H2,1-2H3
• InChIKey: FEJMBGZJHIILRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenoxy)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenoxy)ethyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenoxy)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25671196
• LogD (pH = 7.4): 1.5725242
• Log P: 3.6753695
• 摩尔折射率: 102.656 cm^3
• 极化性: 38.66051 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.41
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7