1-(2,6-dimethylpyridin-4-yl)-4-(oxolan-3-ylmethyl)piperazine

• ChemBase编号: 517814
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)CC1CCOC1
• InChI: InChI=1S/C16H25N3O/c1-13-9-16(10-14(2)17-13)19-6-4-18(5-7-19)11-15-3-8-20-12-15/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: ZBXKHXVQOIUOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(oxolan-3-ylmethyl)piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-(tetrahydrofuran-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.843302
• LogD (pH = 7.4): -1.8050404
• Log P: 0.99225205
• 摩尔折射率: 82.1565 cm^3
• 极化性: 31.430107 Å^3
• 极化表面积: 28.6 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: 1.73
• LOG S: -1.68
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3