2-methyl-8-[2-(prop-2-en-1-yloxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 544552
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H25N3O2/c1-3-12-23-17-7-5-4-6-16(17)18(22)21-11-10-20-9-8-19(2)13-15(20)14-21/h3-7,15H,1,8-14H2,2H3
• InChIKey: UTAAQIVWZZMSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(prop-2-en-1-yloxy)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-methyl-8-[2-(prop-2-en-1-yloxy)benzoyl]-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-[2-(allyloxy)benzoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6998253
• LogD (pH = 7.4): 1.0359461
• Log P: 1.5988231
• 摩尔折射率: 92.3261 cm^3
• 极化性: 35.44846 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4