1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine

• ChemBase编号: 474424
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(CC1)CC1COCC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)CC1CCOC1
• InChI: InChI=1S/C18H28N2O2/c1-18(2)14-19(12-15-8-11-22-13-15)9-10-20(18)16-6-4-5-7-17(16)21-3/h4-7,15H,8-14H2,1-3H3
• InChIKey: MNSXXNKWHBDNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(tetrahydro-3-furanylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73482805
• LogD (pH = 7.4): 0.83845145
• Log P: 2.4866645
• 摩尔折射率: 90.6506 cm^3
• 极化性: 35.007145 Å^3
• 极化表面积: 24.94 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4