2-[(3-chloro-2,6-difluorophenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 559652
• 分子式: C15H20ClF2N3
• 平均质量: 315.7892064
• 单一同位素质量: 315.13138178
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C15H20ClF2N3/c1-19-4-6-21-7-5-20(9-11(21)8-19)10-12-14(17)3-2-13(16)15(12)18/h2-3,11H,4-10H2,1H3
• InChIKey: CTIRBSGQHYSKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-2,6-difluorophenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-[(3-chloro-2,6-difluorophenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-(3-chloro-2,6-difluorobenzyl)-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): -1.1167482
• LogD (pH = 7.4): 0.98443973
• Log P: 2.5580974
• 摩尔折射率: 81.6087 cm^3
• 极化性: 31.275728 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.58
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2