5-butyl-4-[5-(hydroxymethyl)furan-2-carbonyl]-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 764105
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(=O)N(CC1CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1ccc(o1)CO)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-3-4-7-17-12-22(16-8-5-6-15(2)11-16)20(25)13-23(17)21(26)19-10-9-18(14-24)27-19/h5-6,8-11,17,24H,3-4,7,12-14H2,1-2H3
• InChIKey: OJCIYGAUEJOQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4306188
• LogD (pH = 7.4): 2.4306183
• Log P: 2.4306188
• 摩尔折射率: 102.7089 cm^3
• 极化性: 39.06649 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6