4-[5-(hydroxymethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 727895
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C(=O)c2oc(cc2)CO)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C15H22N2O4/c1-10(2)8-16-6-7-17(11(3)14(16)19)15(20)13-5-4-12(9-18)21-13/h4-5,10-11,18H,6-9H2,1-3H3
• InChIKey: KDDYOWSZLQSPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[5-(hydroxymethyl)-2-furoyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.24407129
• Log P: 0.24407154
• 摩尔折射率: 77.9834 cm^3
• 极化性: 29.613834 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.63975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24407154

Provided by Chembridge

• Log P: 0.06
• LOG S: -2.71
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1