1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxane-4-carbonyl)piperazine

• ChemBase编号: 448727
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(CN(C(=O)C2CCOCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-19(2)14-20(18(22)15-8-12-24-13-9-15)10-11-21(19)16-6-4-5-7-17(16)23-3/h4-7,15H,8-14H2,1-3H3
• InChIKey: ZCWCFPGSAZUHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxane-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxane-4-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.11555
• LogD (pH = 7.4): 2.1157868
• Log P: 2.11579
• 摩尔折射率: 95.0788 cm^3
• 极化性: 36.530266 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3