2-[3-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 544969
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(c(nn(c1)CCO)C)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C15H27N5O/c1-13-14(10-20(16-13)7-8-21)9-18-4-6-19-5-3-17(2)11-15(19)12-18/h10,15,21H,3-9,11-12H2,1-2H3
• InChIKey: UZGHGJPOIAYPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-{3-methyl-4-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.378033
• LogD (pH = 7.4): -2.0679238
• Log P: -0.46222296
• 摩尔折射率: 96.1583 cm^3
• 极化性: 32.811592 Å^3
• 极化表面积: 47.77 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.57
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4