2-[(2-ethylphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 718636
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: N12C(CN(Cc3c(CC)cccc3)CC1)CN(CC2)C
• Canonical SMILES: CCc1ccccc1CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C17H27N3/c1-3-15-6-4-5-7-16(15)12-19-9-11-20-10-8-18(2)13-17(20)14-19/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: FDTNRLBSAMFAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-[(2-ethylphenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-(2-ethylbenzyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4398435
• LogD (pH = 7.4): 0.99062794
• Log P: 2.626639
• 摩尔折射率: 86.0133 cm^3
• 极化性: 33.681282 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.43
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3