4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 323298
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C(C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)Cc1cocc1
• InChI: InChI=1S/C23H28N4O4/c1-17-2-4-18(5-3-17)13-26-9-10-27(15-22(26)29)21(28)12-20-23(30)24-7-8-25(20)14-19-6-11-31-16-19/h2-6,11,16,20H,7-10,12-15H2,1H3,(H,24,30)
• InChIKey: RJJZORDSUIPHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.613858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04263514
• LogD (pH = 7.4): 0.51545656
• Log P: 0.5302042
• 摩尔折射率: 115.4785 cm^3
• 极化性: 44.367966 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: 0.05
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6