ethyl 2-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 555746
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-2-26-16(23)11-15-5-3-4-6-22(15)17(24)14-12-19-18(20-13-14)21-7-9-25-10-8-21/h12-13,15H,2-11H2,1H3
• InChIKey: DHWNAEAKJJOGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0438389
• LogD (pH = 7.4): 1.043888
• Log P: 1.0438886
• 摩尔折射率: 97.1571 cm^3
• 极化性: 36.535233 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6