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

• ChemBase编号: 356805
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COCC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-24-13-18(23)22-6-4-5-15(12-22)16-11-17(20-14(2)19-16)21-7-9-25-10-8-21/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: CHJIKFXIIKOTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.818354
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9199546
• LogD (pH = 7.4): 1.2875774
• Log P: 1.2950546
• 摩尔折射率: 96.8003 cm^3
• 极化性: 36.5465 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.34
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5