2-{1-[(2-fluorophenyl)methyl]-4-(5-propylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 600977
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(c2ncncc2CCC)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncncc1CCC
• InChI: InChI=1S/C20H27FN4O/c1-2-5-16-12-22-15-23-20(16)25-10-9-24(18(14-25)8-11-26)13-17-6-3-4-7-19(17)21/h3-4,6-7,12,15,18,26H,2,5,8-11,13-14H2,1H3
• InChIKey: YVDWXCYXNAULSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(5-propylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(5-propylpyrimidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(5-propyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8064115
• LogD (pH = 7.4): 3.1742766
• Log P: 3.2987149
• 摩尔折射率: 103.4146 cm^3
• 极化性: 38.67606 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7