1-(3-methylpyridin-2-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 367385
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H25N5/c1-3-8-21-9-7-18-16(21)14-20-10-12-22(13-11-20)17-15(2)5-4-6-19-17/h4-7,9H,3,8,10-14H2,1-2H3
• InChIKey: HIRWITCGGBEODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[(1-propylimidazol-2-yl)methyl]piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1300393
• LogD (pH = 7.4): 2.5443602
• Log P: 2.6007917
• 摩尔折射率: 90.7982 cm^3
• 极化性: 34.1926 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5