2-{1-[(4-methylphenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 480721
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(CN(Cc2c3nccnc3ccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccc2c1nccn2
• InChI: InChI=1S/C23H28N4O/c1-18-5-7-19(8-6-18)15-27-13-12-26(17-21(27)9-14-28)16-20-3-2-4-22-23(20)25-11-10-24-22/h2-8,10-11,21,28H,9,12-17H2,1H3
• InChIKey: ZZTDUBUSCKVVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-(quinoxalin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(5-quinoxalinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13885926
• LogD (pH = 7.4): 1.6097231
• Log P: 2.755114
• 摩尔折射率: 112.5249 cm^3
• 极化性: 45.14927 Å^3
• 极化表面积: 52.49 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: 3.42
• LOG S: -2.19
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6