2-[2-(3,3-diphenylpiperidin-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 375596
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: C1(CN(CCC1)CCOCCO)(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCOCCN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H27NO2/c23-15-17-24-16-14-22-13-7-12-21(18-22,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,23H,7,12-18H2
• InChIKey: JYPQTCQXIRGGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,3-diphenylpiperidin-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(3,3-diphenylpiperidin-1-yl)ethoxy]ethanol
• 别名: 2-[2-(3,3-diphenylpiperidin-1-yl)ethoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05958455
• LogD (pH = 7.4): 1.5958207
• Log P: 3.3140397
• 摩尔折射率: 109.02 cm^3
• 极化性: 38.554146 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.08
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7