2-(4-{[3-({1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 472509
• 分子式: C28H33N5O3S
• 平均质量: 519.65832
• 单一同位素质量: 519.23041094
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(c4ncccn4)CC3)ccc2)CC1)/C=C/c1ccccc1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ncccn1)/C=C/c1ccccc1
• InChI: InChI=1S/C28H33N5O3S/c34-37(35,21-12-24-6-2-1-3-7-24)33-15-10-26(11-16-33)36-27-9-4-8-25(22-27)23-31-17-19-32(20-18-31)28-29-13-5-14-30-28/h1-9,12-14,21-22,26H,10-11,15-20,23H2/b21-12+
• InChIKey: UZYVNHJQHYEQEY-CIAFOILYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-({1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-({1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{3-[(1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)oxy]benzyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6724607
• LogD (pH = 7.4): 3.1377978
• Log P: 3.334713
• 摩尔折射率: 147.4716 cm^3
• 极化性: 56.84695 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.94
• LOG S: -5.37
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7