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

• ChemBase编号: 463000
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C20H30N4O3/c1-16-4-2-3-5-17(16)15-24-7-6-21-20(27)18(24)14-19(26)23-10-8-22(9-11-23)12-13-25/h2-5,18,25H,6-15H2,1H3,(H,21,27)
• InChIKey: CXKAKZUHROCGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8380048
• LogD (pH = 7.4): -0.33642197
• Log P: -0.12436479
• 摩尔折射率: 104.9637 cm^3
• 极化性: 40.669266 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 1.72
• LOG S: 0.87
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6