1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 385466
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCN(CC2CC(OCC2)(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)14-16(8-13-25-20)15-21-9-11-22(12-10-21)19(23)17-4-6-18(24-3)7-5-17/h4-7,16H,8-15H2,1-3H3
• InChIKey: QZCIAQJOFRTHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3820109
• LogD (pH = 7.4): 1.381498
• Log P: 2.0796251
• 摩尔折射率: 99.7936 cm^3
• 极化性: 38.53606 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4