2-[(2,3-difluoro-4-methylphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 707150
• 分子式: C16H23F2N3
• 平均质量: 295.3707264
• 单一同位素质量: 295.18600419
• SMILES: N12C(CN(Cc3c(c(c(cc3)C)F)F)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H23F2N3/c1-12-3-4-13(16(18)15(12)17)9-20-6-8-21-7-5-19(2)10-14(21)11-20/h3-4,14H,5-11H2,1-2H3
• InChIKey: TWXDKUVFEPVCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-difluoro-4-methylphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-[(2,3-difluoro-4-methylphenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-(2,3-difluoro-4-methylbenzyl)-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): -1.3288181
• LogD (pH = 7.4): 0.87257665
• Log P: 2.467474
• 摩尔折射率: 81.8451 cm^3
• 极化性: 31.100885 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: 0.95
• LOG S: -1.16
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2