2-(2-methoxyethyl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 818542
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncc(CN2CC(OCC2)CCOC)cn1)N1CCCCC1
• Canonical SMILES: COCCC1OCCN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-22-9-5-16-14-20(8-10-23-16)13-15-11-18-17(19-12-15)21-6-3-2-4-7-21/h11-12,16H,2-10,13-14H2,1H3
• InChIKey: SOMAUGWJVVLAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.4825791
• 摩尔折射率: 92.4352 cm^3
• 极化性: 35.072594 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7256513
• LogD (pH = 7.4): 1.4575071

Provided by Chembridge

• Log P: 1.15
• LOG S: -1.51
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0