2-{4-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 719704
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1c(N2CCN(CC2)CCO)ncc(c1c1ccc(cc1)C)c1cc(F)ccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c1-17-5-7-18(8-6-17)22-21(19-3-2-4-20(24)15-19)16-25-23(26-22)28-11-9-27(10-12-28)13-14-29/h2-8,15-16,29H,9-14H2,1H3
• InChIKey: GXTAGUNYYGTFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5699947
• LogD (pH = 7.4): 4.093429
• Log P: 4.330007
• 摩尔折射率: 114.5973 cm^3
• 极化性: 45.48606 Å^3
• 极化表面积: 52.49 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: 3.14
• LOG S: -3.74
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5