4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 631322
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1cccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O3S/c1-17-4-6-18(7-5-17)16-27-9-8-24-22(29)19(27)15-21(28)25-10-12-26(13-11-25)23(30)20-3-2-14-31-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,24,29)
• InChIKey: XRUBAVRGAZZZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

Provided by Chembridge

• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.48

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.066752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48602024
• LogD (pH = 7.4): 1.5039015
• Log P: 1.5596874
• 摩尔折射率: 120.503 cm^3
• 极化性: 45.957394 Å^3
• 极化表面积: 72.96 Å^2