2-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 626615
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: N12C(CN(Cc3cc(c4c(C)cccc4)ccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H29N3/c1-18-6-3-4-9-22(18)20-8-5-7-19(14-20)15-24-11-13-25-12-10-23(2)16-21(25)17-24/h3-9,14,21H,10-13,15-17H2,1-2H3
• InChIKey: LJZIALCJZPLFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-{[3-(2-methylphenyl)phenyl]methyl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-methyl-8-[(2'-methylbiphenyl-3-yl)methyl]octahydro-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): -0.18010859
• LogD (pH = 7.4): 2.20219
• Log P: 3.8292956
• 摩尔折射率: 106.5485 cm^3
• 极化性: 42.898365 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: 2.69
• LOG S: -2.94
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3