2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoyl}-1-benzothiophen-6-ol

• ChemBase编号: 177244
• 分子式: C28H27NO4S
• 平均质量: 473.58328
• 单一同位素质量: 473.16607935
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
• InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol
• IUPAC传统名: 2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol
• 别名: [2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone-d4; Keoxifene-d4; Raloxifene-d4

登记号

• CAS号: 1185076-44-1
• PubChem SID: 164233154
• PubChem CID: 25217190

理论计算性质

• Acid pKa: 8.892227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.586806
• LogD (pH = 7.4): 5.3366327
• Log P: 5.6926293
• 摩尔折射率: 135.48 cm^3
• 极化性: 54.716614 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; Methanol
• 外观: Yellow to Orange Solid
• 熔点: 134-136°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R100001

Deuterated Raloxifene, a nonsteroidal estrogen receptor mixed agonist/antagonist.

参考文献

• Jone, C.D., et al.: J. Med. Chem., 27, 1057 (1984)