4-{2,2-dimethyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}morpholine

• ChemBase编号: 383669
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(c2nccnc2)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C17H29N5O/c1-17(2,15-21-9-11-23-12-10-21)14-20-5-7-22(8-6-20)16-13-18-3-4-19-16/h3-4,13H,5-12,14-15H2,1-2H3
• InChIKey: PVQAQDVTTPLVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,2-dimethyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2,2-dimethyl-3-[4-(pyrazin-2-yl)piperazin-1-yl]propyl}morpholine
• 别名: 4-[2,2-dimethyl-3-(4-pyrazin-2-ylpiperazin-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2814772
• LogD (pH = 7.4): 0.02964339
• Log P: 0.91930085
• 摩尔折射率: 93.2547 cm^3
• 极化性: 35.902412 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.36
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5