1,1-dicyclohexyl-2-(pyridin-2-yl)ethan-1-ol

• ChemBase编号: 167184
• 分子式: C19H29NO
• 平均质量: 287.43966
• 单一同位素质量: 287.22491455
• SMILES: C1(C(C2CCCCC2)(Cc2ccccn2)O)CCCCC1
• Canonical SMILES: OC(C1CCCCC1)(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H29NO/c21-19(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h7-8,13-14,16-17,21H,1-6,9-12,15H2
• InChIKey: UJDBDPAWHPQPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dicyclohexyl-2-(pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1,1-dicyclohexyl-2-(pyridin-2-yl)ethanol
• 别名: α,α-Dicyclohexyl-2-pyridineethanol; 2',2'-Dicyclohexyl-2'-hydroxy-2-ethylpyridine

登记号

• CAS号: 102658-00-4
• PubChem SID: 162261317
• PubChem CID: 20348863

理论计算性质

• Acid pKa: 14.104741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3562717
• LogD (pH = 7.4): 4.5162945
• Log P: 4.5188107
• 摩尔折射率: 85.944 cm^3
• 极化性: 34.314053 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - D438850

Intermediate in the preparation of Perhexiline.