8-methyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinoline

• ChemBase编号: 512337
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N12C(CN(Cc3c4c(nccc4)c(cc3)C)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H26N4/c1-15-5-6-16(18-4-3-7-20-19(15)18)12-22-9-11-23-10-8-21(2)13-17(23)14-22/h3-7,17H,8-14H2,1-2H3
• InChIKey: KPUNIHWEIPCZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinoline
• IUPAC传统名: 8-methyl-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinoline
• 别名: 2-methyl-8-[(8-methylquinolin-5-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5898068
• LogD (pH = 7.4): 0.72064096
• Log P: 2.3397248
• 摩尔折射率: 95.3336 cm^3
• 极化性: 38.494064 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.14
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 2