4-{6-[(tert-butyldimethylsilyl)oxy]-3-{4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoyl}-1-benzothiophen-2-yl}phenol

• ChemBase编号: 163355
• 分子式: C34H41NO4SSi
• 平均质量: 587.84414
• 单一同位素质量: 587.25255633
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1sc2c(c1C(=O)c1ccc(cc1)OCCN1CCCCC1)ccc(c2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C34H41NO4SSi/c1-34(2,3)41(4,5)39-28-17-18-29-30(23-28)40-33(25-9-13-26(36)14-10-25)31(29)32(37)24-11-15-27(16-12-24)38-22-21-35-19-7-6-8-20-35/h9-18,23,36H,6-8,19-22H2,1-5H3
• InChIKey: LVZAJJMYYKOTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(tert-butyldimethylsilyl)oxy]-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-2-yl}phenol
• IUPAC传统名: 4-{6-[(tert-butyldimethylsilyl)oxy]-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-2-yl}phenol
• 别名: [6-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone-d4; 6-tert-Butyldimethylsilyl-4'-hydroxy Raloxifene-d4

登记号

• PubChem SID: 162257490
• PubChem CID: 71314411

理论计算性质

• Acid pKa: 9.032809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.047863
• LogD (pH = 7.4): 6.823082
• Log P: 7.1938376
• 摩尔折射率: 165.3281 cm^3
• 极化性: 68.78592 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B691342

Labelled, protected Raloxifene.