4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 315154
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-19(2)12-14(8-11-25-19)18(23)20-9-10-21(17(22)13-20)15-4-6-16(24-3)7-5-15/h4-7,14H,8-13H2,1-3H3
• InChIKey: NVCLQQUUIWTSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethyloxane-4-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.308159
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98237574
• LogD (pH = 7.4): 0.98237634
• Log P: 0.98237634
• 摩尔折射率: 94.039 cm^3
• 极化性: 36.603806 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3