{3-[(2-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 651064
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(ncn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)OC)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-24-17-9-16(20-13-21-17)22-8-4-7-18(11-22,12-23)10-14-5-2-3-6-15(14)19/h2-3,5-6,9,13,23H,4,7-8,10-12H2,1H3
• InChIKey: VTZSARWHAHCURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1530945
• LogD (pH = 7.4): 3.2217157
• Log P: 3.2226663
• 摩尔折射率: 91.9399 cm^3
• 极化性: 34.176834 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.05
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5