2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 434828
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H20N2O4/c1-13-9-15(21)10-17(24-13)18(22)20-8-4-6-16(11-20)23-12-14-5-2-3-7-19-14/h2-3,5,7,9-10,16H,4,6,8,11-12H2,1H3
• InChIKey: BBNJIRWZFSWMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0600101
• LogD (pH = 7.4): 1.0680465
• Log P: 1.0681499
• 摩尔折射率: 90.8637 cm^3
• 极化性: 34.114277 Å^3
• 极化表面积: 68.73 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: 0.03
• LOG S: -1.63
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4