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

• ChemBase编号: 381844
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(c2cnccc2)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H27N3O/c1-17(2)12-15(5-11-21-17)14-19-7-9-20(10-8-19)16-4-3-6-18-13-16/h3-4,6,13,15H,5,7-12,14H2,1-2H3
• InChIKey: PXXZBNKFYMPLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3791448
• LogD (pH = 7.4): 0.45543024
• Log P: 1.8296753
• 摩尔折射率: 86.7303 cm^3
• 极化性: 33.432423 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: 2.21
• LOG S: -2.19
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3