1-(2,6-dimethylpyridine-4-carbonyl)-4-(4-methoxybutyl)piperazine

• ChemBase编号: 623706
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O2/c1-14-12-16(13-15(2)18-14)17(21)20-9-7-19(8-10-20)6-4-5-11-22-3/h12-13H,4-11H2,1-3H3
• InChIKey: LJYYZDBCLUJZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(4-methoxybutyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(4-methoxybutyl)piperazine
• 别名: 1-(2,6-dimethylisonicotinoyl)-4-(4-methoxybutyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2043997
• LogD (pH = 7.4): 0.41826624
• Log P: 0.6937726
• 摩尔折射率: 88.5595 cm^3
• 极化性: 33.856873 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6