5-methoxy-2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 482943
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H20N2O5/c1-23-17-12-25-16(9-15(17)21)18(22)20-8-4-6-14(10-20)24-11-13-5-2-3-7-19-13/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3
• InChIKey: NDRWMHNQWSUBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72394055
• LogD (pH = 7.4): 0.73197675
• Log P: 0.7320802
• 摩尔折射率: 91.7632 cm^3
• 极化性: 34.835667 Å^3
• 极化表面积: 77.96 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: 6
• 质子供体: 0
• Log P: -0.55
• LOG S: -1.25
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5