{3-[(4-fluorophenyl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol

• ChemBase编号: 825749
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)nc2c1ccs2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3OS/c1-14-22-18(17-7-10-26-19(17)23-14)24-9-2-8-20(12-24,13-25)11-15-3-5-16(21)6-4-15/h3-7,10,25H,2,8-9,11-13H2,1H3
• InChIKey: JUSZEDICPRNVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5628076
• LogD (pH = 7.4): 4.6692443
• Log P: 4.6707883
• 摩尔折射率: 103.0803 cm^3
• 极化性: 38.91707 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.96
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4