1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenyl)ethyl]piperidin-4-amine

• ChemBase编号: 673159
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1c(F)cccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCc1ccccc1F
• InChI: InChI=1S/C20H27FN4/c1-3-17-14-20(24-15(2)23-17)25-12-9-18(10-13-25)22-11-8-16-6-4-5-7-19(16)21/h4-7,14,18,22H,3,8-13H2,1-2H3
• InChIKey: RHXVRWHQNSSLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenyl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(2-fluorophenyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6500099
• LogD (pH = 7.4): 1.4227383
• Log P: 4.0065184
• 摩尔折射率: 101.0476 cm^3
• 极化性: 37.899323 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.43
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6