2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol

• ChemBase编号: 166646
• 分子式: C28H27NO4S
• 平均质量: 473.58328
• 单一同位素质量: 473.16607935
• SMILES: c1(c(ccc2c1sc(c2)c1ccc(cc1)O)O)C(=O)c1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)c1cc2c(s1)c(c(cc2)O)C(=O)c1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C28H27NO4S/c30-22-9-4-19(5-10-22)25-18-21-8-13-24(31)26(28(21)34-25)27(32)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
• InChIKey: JQIHKQGGHCMOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol
• IUPAC传统名: 2-(4-hydroxyphenyl)-7-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol
• 别名: [6-Hydroxy-2-(4-hydroxyphenyl)-benzo[b]thien-7-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifene Impurity C; [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-7-yl](4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone; 3-Des[4-(2-Piperidinyl)ethoxy]benzoyl-7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene

登记号

• PubChem SID: 162260779
• PubChem CID: 71315811

理论计算性质

• Acid pKa: 7.5879984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2647643
• LogD (pH = 7.4): 5.886403
• Log P: 6.0055823
• 摩尔折射率: 135.48 cm^3
• 极化性: 54.705227 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

详细说明

Toronto Research Chemicals - D297050

Am impurity of the nonsteroidal, selective estrogen receptor modulator (SERM), Raloxifene (R100000).