1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-yloxy)acetyl]piperazin-2-one

• ChemBase编号: 767254
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN(C(=O)COC(C)C)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: CC(OCC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)23-12-18(22)20-6-5-19(17(21)11-20)10-16-8-14(3)7-15(4)9-16/h7-9,13H,5-6,10-12H2,1-4H3
• InChIKey: VZISIPLMKXKEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(propan-2-yloxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-isopropoxyacetyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(isopropoxyacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.23747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.714509
• LogD (pH = 7.4): 1.714509
• Log P: 1.714509
• 摩尔折射率: 90.3063 cm^3
• 极化性: 34.654057 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5