4-{2-methyl-1-[3-(pyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 688033
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2ncncc2)CCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC(C1)c1ccncn1)C
• InChI: InChI=1S/C17H28N4O/c1-17(2,21-8-10-22-11-9-21)13-20-7-3-4-15(12-20)16-5-6-18-14-19-16/h5-6,14-15H,3-4,7-13H2,1-2H3
• InChIKey: FXKNLVPMVJROET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[3-(pyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[3-(pyrimidin-4-yl)piperidin-1-yl]propan-2-yl}morpholine
• 别名: 4-[1,1-dimethyl-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0017993
• LogD (pH = 7.4): -0.4760169
• Log P: 1.3209347
• 摩尔折射率: 89.0367 cm^3
• 极化性: 34.687916 Å^3
• 极化表面积: 41.49 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: 0.71
• LOG S: -1.02
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4