2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 390782
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H30N4O2/c1-18-24(26-23-9-4-3-8-22(23)25-18)17-27-11-12-28(20(16-27)10-13-29)15-19-6-5-7-21(14-19)30-2/h3-9,14,20,29H,10-13,15-17H2,1-2H3
• InChIKey: LFVNYLKGQJZQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(3-methyl-2-quinoxalinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10327472
• LogD (pH = 7.4): 1.8122877
• Log P: 2.2968633
• 摩尔折射率: 118.0162 cm^3
• 极化性: 47.63504 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6