2-[4-(3,6-dimethylpyrazin-2-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 551386
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2nc(cnc2C)C)CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1nc(C)cnc1C
• InChI: InChI=1S/C21H30N4O2/c1-4-27-20-8-6-5-7-18(20)14-24-10-11-25(15-19(24)9-12-26)21-17(3)22-13-16(2)23-21/h5-8,13,19,26H,4,9-12,14-15H2,1-3H3
• InChIKey: TXFHJWZUAWWPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(3,6-dimethyl-2-pyrazinyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0041758264
• LogD (pH = 7.4): 1.4921509
• Log P: 1.7034968
• 摩尔折射率: 108.3717 cm^3
• 极化性: 41.46318 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.11
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7