2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 865208
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-14-12-17(22)13-18(24-14)19(23)21-11-5-3-7-16(21)9-8-15-6-2-4-10-20-15/h2,4,6,10,12-13,16H,3,5,7-9,11H2,1H3
• InChIKey: PJADUONHNZJVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0380175
• LogD (pH = 7.4): 2.084736
• Log P: 2.085368
• 摩尔折射率: 93.8756 cm^3
• 极化性: 35.245827 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.46
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4