4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 829261
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: n1c(N2CC(CCc3c(F)cccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H23FN4/c1-13-11-17(22-18(20)21-13)23-10-4-5-14(12-23)8-9-15-6-2-3-7-16(15)19/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H2,20,21,22)
• InChIKey: DQIFQDYMOZMEQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.272206
• LogD (pH = 7.4): 3.407912
• Log P: 4.1144495
• 摩尔折射率: 92.8293 cm^3
• 极化性: 33.911472 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.17
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4