2-(2-methoxyethoxy)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 440002
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(cc(C2CN(C(=O)COCCOC)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: COCCOCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O4/c1-24-9-10-26-13-18(23)22-4-2-3-15(12-22)16-11-17(20-14-19-16)21-5-7-25-8-6-21/h11,14-15H,2-10,12-13H2,1H3
• InChIKey: LTQHMPJQOGYAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(6-{1-[(2-methoxyethoxy)acetyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.81382
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2648626
• LogD (pH = 7.4): 0.3127897
• Log P: 0.31343713
• 摩尔折射率: 98.4708 cm^3
• 极化性: 37.344486 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.71
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7