4-(2,2-diphenylethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 318523
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(CC(=O)N2CCN(CC2)CCO)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H34N4O3/c31-18-17-28-13-15-29(16-14-28)25(32)19-24-26(33)27-11-12-30(24)20-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,23-24,31H,11-20H2,(H,27,33)
• InChIKey: JLQFCJKTWPCBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diphenylethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-diphenylethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,2-diphenylethyl)-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.3132515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2271795
• LogD (pH = 7.4): 0.6867328
• Log P: 1.1496518
• 摩尔折射率: 129.2441 cm^3
• 极化性: 50.257053 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -0.7
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 8