1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 725235
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H20N2O4/c18-10-12-3-4-13(21-12)15(20)16-8-5-11(6-9-16)17-7-1-2-14(17)19/h3-4,11,18H,1-2,5-10H2
• InChIKey: YVRASGFGBMRILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[5-(hydroxymethyl)-2-furoyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.6410475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0351605
• LogD (pH = 7.4): -1.0351605
• Log P: -1.0351603
• 摩尔折射率: 76.6317 cm^3
• 极化性: 28.902227 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.87
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3