1-(4-{2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)propan-1-one

• ChemBase编号: 850700
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C(=O)(N1CCN(C(=O)COc2ccc(C(=O)CC)cc2)CC1)C1OCCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H26N2O5/c1-2-17(23)15-5-7-16(8-6-15)27-14-19(24)21-9-11-22(12-10-21)20(25)18-4-3-13-26-18/h5-8,18H,2-4,9-14H2,1H3
• InChIKey: SNOYXYBNYUOGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-oxo-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]ethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 16.382921
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70979685
• LogD (pH = 7.4): 0.70979685
• Log P: 0.70979685
• 摩尔折射率: 99.3121 cm^3
• 极化性: 38.536655 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.75
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6