2-[2-(3-methyl-3-phenylpiperidin-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 624758
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: C1(CN(CCC1)CCOCCO)(c1ccccc1)C
• Canonical SMILES: OCCOCCN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H25NO2/c1-16(15-6-3-2-4-7-15)8-5-9-17(14-16)10-12-19-13-11-18/h2-4,6-7,18H,5,8-14H2,1H3
• InChIKey: WAPZYHONROYBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-3-phenylpiperidin-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(3-methyl-3-phenylpiperidin-1-yl)ethoxy]ethanol
• 别名: 2-[2-(3-methyl-3-phenylpiperidin-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): -0.9267328
• LogD (pH = 7.4): 0.7372618
• Log P: 2.1802356
• 摩尔折射率: 78.4306 cm^3
• 极化性: 30.781 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -1.84
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6