4-{1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 824058
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2CCC(C(N3CCOCC3)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O/c1-3-16-12-17(19-13-18-16)21-6-4-15(5-7-21)14(2)20-8-10-22-11-9-20/h12-15H,3-11H2,1-2H3
• InChIKey: DXADUXKQZUJBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9269765
• LogD (pH = 7.4): 1.2778507
• Log P: 2.2696242
• 摩尔折射率: 90.4452 cm^3
• 极化性: 34.29575 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: 1.66
• LOG S: -1.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4