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

• ChemBase编号: 584564
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H29N5O2/c1-17(2,22-10-12-24-13-11-22)14-20-6-8-21(9-7-20)16-18-5-4-15(19-16)23-3/h4-5H,6-14H2,1-3H3
• InChIKey: MYPMNMOSJQWTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0780421
• LogD (pH = 7.4): 0.7326245
• Log P: 1.617767
• 摩尔折射率: 96.0743 cm^3
• 极化性: 36.591427 Å^3
• 极化表面积: 53.96 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5