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

• ChemBase编号: 431071
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C18H20N2O5/c1-24-14-4-2-13(3-5-14)10-19-8-9-20(11-17(19)22)18(23)16-7-6-15(12-21)25-16/h2-7,21H,8-12H2,1H3
• InChIKey: JVSOTVXKZMWCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0021940286
• LogD (pH = 7.4): -0.0021942733
• Log P: -0.0021940237
• 摩尔折射率: 90.8211 cm^3
• 极化性: 34.356262 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5