1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 122387
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: c1(c(ncc(c1OC)C)CN1CCNCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCNCC1
• InChI: InChI=1S/C13H21N3O/c1-10-8-15-12(11(2)13(10)17-3)9-16-6-4-14-5-7-16/h8,14H,4-7,9H2,1-3H3
• InChIKey: CVJKWQOZSOWYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine
• 别名: 1-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)piperazine

登记号

• PubChem SID: 162216740
• PubChem CID: 16394908

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9619524
• LogD (pH = 7.4): -0.7518162
• Log P: 1.1116852
• 摩尔折射率: 69.2226 cm^3
• 极化性: 27.007282 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true