8-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 775494
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C18H25N3O2/c1-14(2)13-23-17-6-4-3-5-15(17)11-20-9-10-21-8-7-19-18(22)16(21)12-20/h3-6,16H,1,7-13H2,2H3,(H,19,22)
• InChIKey: IPFOICJMRJCOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.5962281
• LogD (pH = 7.4): 1.0863318
• Log P: 1.5138501
• 摩尔折射率: 91.1385 cm^3
• 极化性: 35.66324 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.072415
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4