1-ethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 761763
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H20N4O3/c1-2-20-9-4-13(12-15(20)22)16(23)21-10-5-14(6-11-21)24-17-18-7-3-8-19-17/h3-4,7-9,12,14H,2,5-6,10-11H2,1H3
• InChIKey: GOGTUZGOOAXVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.080284886
• LogD (pH = 7.4): 0.08029604
• Log P: 0.08029618
• 摩尔折射率: 89.8999 cm^3
• 极化性: 33.67753 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.82
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4