4-{[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 724512
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(CN3CCOCC3)CCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O/c1-2-14-10-17-16(18-11-14)20-5-3-4-15(13-20)12-19-6-8-21-9-7-19/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: ALRGCLVFEODHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24774176
• LogD (pH = 7.4): 1.8235022
• Log P: 2.1050186
• 摩尔折射率: 85.9839 cm^3
• 极化性: 32.4595 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.22
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4