4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 718055
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H33FN2O3/c1-26(2,31)12-10-20-4-6-21(7-5-20)17-28-13-14-29(23(19-28)11-15-30)18-22-8-9-24(32-3)16-25(22)27/h4-9,16,23,30-31H,11,13-15,17-19H2,1-3H3
• InChIKey: OMKPMLSXWQPQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98066324
• LogD (pH = 7.4): 2.7219217
• Log P: 3.3045366
• 摩尔折射率: 124.2757 cm^3
• 极化性: 48.47795 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.0
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8