[1-(5-ethyl-2-methylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 619736
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(N2CC(Cc3c(F)cccc3)(CO)CCC2)nc(ncc1CC)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)ncc1CC)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-3-16-12-22-15(2)23-19(16)24-10-6-9-20(13-24,14-25)11-17-7-4-5-8-18(17)21/h4-5,7-8,12,25H,3,6,9-11,13-14H2,1-2H3
• InChIKey: GELVYGUOKSMFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-ethyl-2-methylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-ethyl-2-methylpyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(5-ethyl-2-methylpyrimidin-4-yl)-3-(2-fluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.717756
• LogD (pH = 7.4): 4.357836
• Log P: 4.3776336
• 摩尔折射率: 99.4298 cm^3
• 极化性: 37.00048 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.54
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5