4-{1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 601805
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H28N4O3/c1-13(20-8-10-24-11-9-20)14-4-6-21(7-5-14)17-18-15(22-2)12-16(19-17)23-3/h12-14H,4-11H2,1-3H3
• InChIKey: JRHYBZGBUHYMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(4,6-dimethoxy-2-pyrimidinyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.32006
• LogD (pH = 7.4): 1.4715589
• Log P: 2.3956194
• 摩尔折射率: 94.4127 cm^3
• 极化性: 35.759735 Å^3
• 极化表面积: 59.95 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: 3.16
• LOG S: -3.34
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5