2-butyl-5-chloro-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-imidazole

• ChemBase编号: 786237
• 分子式: C16H28ClN5
• 平均质量: 325.88002
• 单一同位素质量: 325.2033236
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C16H28ClN5/c1-3-4-5-15-18-14(16(17)19-15)12-21-7-9-22-8-6-20(2)10-13(22)11-21/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: AQZJMUOONGIXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-3H-imidazole
• 别名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.336668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0166848
• LogD (pH = 7.4): 0.087463364
• Log P: 1.4801127
• 摩尔折射率: 91.8792 cm^3
• 极化性: 36.02282 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.15
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5