2-{[4-(2-fluorophenyl)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 630505
• 分子式: C21H26FN3
• 平均质量: 339.4496432
• 单一同位素质量: 339.21107607
• SMILES: N12C(CN(Cc3ccc(c4c(F)cccc4)cc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H26FN3/c1-23-10-12-25-13-11-24(16-19(25)15-23)14-17-6-8-18(9-7-17)20-4-2-3-5-21(20)22/h2-9,19H,10-16H2,1H3
• InChIKey: KAODPGAVUFILTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-{[4-(2-fluorophenyl)phenyl]methyl}-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-[(2'-fluorobiphenyl-4-yl)methyl]-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): -0.6402525
• LogD (pH = 7.4): 1.8206093
• Log P: 3.4585762
• 摩尔折射率: 101.7237 cm^3
• 极化性: 40.67576 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: 2.73
• LOG S: -3.0
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3