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

• ChemBase编号: 584644
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(c2nc(cnc2C)C)CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1nc(C)cnc1C
• InChI: InChI=1S/C22H32N4O2/c1-15-12-23-18(4)22(24-15)26-10-9-25(20(14-26)8-11-27)13-19-6-7-21(28-5)17(3)16(19)2/h6-7,12,20,27H,8-11,13-14H2,1-5H3
• InChIKey: RLYWLZUVZGZXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(3,6-dimethyl-2-pyrazinyl)-1-(4-methoxy-2,3-dimethylbenzyl)-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): 0.13450496
• LogD (pH = 7.4): 1.8559468
• Log P: 2.3735316
• 摩尔折射率: 113.7055 cm^3
• 极化性: 43.151447 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.99
• LOG S: -3.55
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6