4-{1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 702396
• 分子式: C16H26ClN5O
• 平均质量: 339.86354
• 单一同位素质量: 339.18258816
• SMILES: c1(N2CCN(CC(N3CCOCC3)(C)C)CC2)ncc(cn1)Cl
• Canonical SMILES: CC(N1CCOCC1)(CN1CCN(CC1)c1ncc(cn1)Cl)C
• InChI: InChI=1S/C16H26ClN5O/c1-16(2,22-7-9-23-10-8-22)13-20-3-5-21(6-4-20)15-18-11-14(17)12-19-15/h11-12H,3-10,13H2,1-2H3
• InChIKey: JDVJOYXHNIZCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[4-(5-chloropyrimidin-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): -0.9137796
• LogD (pH = 7.4): 0.8917543
• Log P: 1.7850254
• 摩尔折射率: 94.1024 cm^3
• 极化性: 35.967487 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: 0.74
• LOG S: -1.3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4