N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 406611
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4/c1-2-22-20-23-12-17(13-24-20)15-25-11-5-6-16(14-25)9-10-18-7-3-4-8-19(18)21/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: LEOTWUYLBGQMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1116799
• LogD (pH = 7.4): 2.8792956
• Log P: 3.8804865
• 摩尔折射率: 102.2804 cm^3
• 极化性: 38.056004 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7