1-[2-(2-hydroxyethoxy)ethyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 318618
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCOCCO
• Canonical SMILES: OCCOCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-16(14-5-3-2-4-6-14)8-7-15(19)17(13-16)9-11-20-12-10-18/h2-6,18H,7-13H2,1H3
• InChIKey: PLYOVFRZRVIWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethoxy)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(2-hydroxyethoxy)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(2-hydroxyethoxy)ethyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2283355
• LogD (pH = 7.4): 1.2283355
• Log P: 1.2283356
• 摩尔折射率: 78.0561 cm^3
• 极化性: 30.533392 Å^3
• 极化表面积: 49.77 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: 1.6
• LOG S: -2.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6