2-methyl-6-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 594565
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(C(=O)N2CC(N3CCCCC3)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C16H22N2O3/c1-12-9-14(19)10-15(21-12)16(20)18-8-5-13(11-18)17-6-3-2-4-7-17/h9-10,13H,2-8,11H2,1H3
• InChIKey: LSLJIUFHMLMMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-[(3-piperidin-1-ylpyrrolidin-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): -1.4900347
• LogD (pH = 7.4): 0.25968218
• Log P: 0.8785008
• 摩尔折射率: 83.4032 cm^3
• 极化性: 31.039816 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.86
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2