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

• ChemBase编号: 700168
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: n1c(N2CCC(N3CC=C(c4ccc(cc4)F)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H26FN5/c1-15-14-20(25-21(23)24-15)27-12-8-19(9-13-27)26-10-6-17(7-11-26)16-2-4-18(22)5-3-16/h2-6,14,19H,7-13H2,1H3,(H2,23,24,25)
• InChIKey: DYDSUTKXABITDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.799484
• LogD (pH = 7.4): 1.0170387
• Log P: 3.0632257
• 摩尔折射率: 109.8514 cm^3
• 极化性: 40.136223 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.55
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3