4-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]morpholine

• ChemBase编号: 763211
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C16H26N4O/c1-12-13(2)17-14(3)18-16(12)20-6-4-15(5-7-20)19-8-10-21-11-9-19/h15H,4-11H2,1-3H3
• InChIKey: PORYELAQQOEQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]morpholine
• IUPAC传统名: 4-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]morpholine
• 别名: 4-[1-(2,5,6-trimethylpyrimidin-4-yl)piperidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4112763
• LogD (pH = 7.4): 1.395034
• Log P: 1.8256084
• 摩尔折射率: 86.2471 cm^3
• 极化性: 32.30225 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.9
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2