1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 368473
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(CC)cccc1)C1OCCC1
• Canonical SMILES: CCc1ccccc1OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-2-16-6-3-4-7-17(16)24-15-13-20-9-11-21(12-10-20)19(22)18-8-5-14-23-18/h3-4,6-7,18H,2,5,8-15H2,1H3
• InChIKey: LHJGXKOGPZJERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-[2-(2-ethylphenoxy)ethyl]-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-[2-(2-ethylphenoxy)ethyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.929493
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2257571
• LogD (pH = 7.4): 2.2526877
• Log P: 2.3098552
• 摩尔折射率: 94.2435 cm^3
• 极化性: 36.838142 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6