1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 864583
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)14-16(7-12-25-20)15-21-8-10-22(11-9-21)19(23)17-5-4-6-18(13-17)24-3/h4-6,13,16H,7-12,14-15H2,1-3H3
• InChIKey: KQPPUWKWPZBIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36191842
• LogD (pH = 7.4): 1.3990815
• Log P: 2.0796251
• 摩尔折射率: 99.7936 cm^3
• 极化性: 38.53668 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: 2.38
• LOG S: -3.76
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4