2-methyl-8-[(5-methylnaphthalen-1-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 422660
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N12C(CN(Cc3c4c(c(ccc4)C)ccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C20H27N3/c1-16-5-3-8-20-17(6-4-7-19(16)20)13-22-10-12-23-11-9-21(2)14-18(23)15-22/h3-8,18H,9-15H2,1-2H3
• InChIKey: LEJACEFCQCFHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(5-methylnaphthalen-1-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-[(5-methylnaphthalen-1-yl)methyl]-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-methyl-8-[(5-methyl-1-naphthyl)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): -0.77624184
• LogD (pH = 7.4): 1.5507343
• Log P: 3.171547
• 摩尔折射率: 97.8625 cm^3
• 极化性: 39.43319 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: 2.16
• LOG S: -2.29
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2