1-ethyl-4-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]propyl}piperazine

• ChemBase编号: 692899
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(ccn1)CCCN1CCN(CC1)CC)c1nc(ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CCCn1ccnc1c1cccc(n1)C
• InChI: InChI=1S/C18H27N5/c1-3-21-12-14-22(15-13-21)9-5-10-23-11-8-19-18(23)17-7-4-6-16(2)20-17/h4,6-8,11H,3,5,9-10,12-15H2,1-2H3
• InChIKey: MSRBCUAYPIUWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]propyl}piperazine
• IUPAC传统名: 1-ethyl-4-{3-[2-(6-methylpyridin-2-yl)imidazol-1-yl]propyl}piperazine
• 别名: 1-ethyl-4-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]propyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5048306
• LogD (pH = 7.4): 0.107465275
• Log P: 1.685302
• 摩尔折射率: 104.7569 cm^3
• 极化性: 37.12731 Å^3
• 极化表面积: 37.19 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: 1.11
• LOG S: -1.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6