4-{1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 404033
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2CCN(CC(N3CCOCC3)(C)C)CC2)nc(cnc1C)C
• Canonical SMILES: CC(N1CCOCC1)(CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C18H31N5O/c1-15-13-19-16(2)17(20-15)22-7-5-21(6-8-22)14-18(3,4)23-9-11-24-12-10-23/h13H,5-12,14H2,1-4H3
• InChIKey: XCDJFNOOIXCLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9043804
• LogD (pH = 7.4): -0.09805714
• Log P: 0.847558
• 摩尔折射率: 97.87 cm^3
• 极化性: 37.591236 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 1.69
• LOG S: -2.07
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4