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

• ChemBase编号: 321307
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C17H28ClN5O/c1-17(2,14-22-9-11-24-12-10-22)13-21-5-7-23(8-6-21)16-4-3-15(18)19-20-16/h3-4H,5-14H2,1-2H3
• InChIKey: WFYJOCYDPXQDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.67

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2416376
• LogD (pH = 7.4): 1.0741081
• Log P: 1.9814252
• 摩尔折射率: 101.141 cm^3
• 极化性: 37.858505 Å^3
• 极化表面积: 44.73 Å^2