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

• ChemBase编号: 602412
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C20H30N4O4/c1-28-18-5-3-2-4-16(18)15-24-7-6-21-20(27)17(24)14-19(26)23-10-8-22(9-11-23)12-13-25/h2-5,17,25H,6-15H2,1H3,(H,21,27)
• InChIKey: CLBRRUATNUIWOJ-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-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-4-(2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.068402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8356946
• LogD (pH = 7.4): -0.9286676
• Log P: -0.7954574
• 摩尔折射率: 106.3857 cm^3
• 极化性: 41.437733 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: 1.18
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6