1-(oxolane-2-carbonyl)-4-(2,3,5,6-tetramethylbenzoyl)piperazine

• ChemBase编号: 768171
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2CCN(C(=O)C3OCCC3)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1c(C)c(C)cc(c1C)C)C1CCCO1
• InChI: InChI=1S/C20H28N2O3/c1-13-12-14(2)16(4)18(15(13)3)20(24)22-9-7-21(8-10-22)19(23)17-6-5-11-25-17/h12,17H,5-11H2,1-4H3
• InChIKey: HCNOYZLRHCQMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-(2,3,5,6-tetramethylbenzoyl)piperazine
• 别名: 1-(tetrahydrofuran-2-ylcarbonyl)-4-(2,3,5,6-tetramethylbenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8425696
• LogD (pH = 7.4): 2.8425698
• Log P: 2.8425698
• 摩尔折射率: 99.1556 cm^3
• 极化性: 37.24339 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2