2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methylpyrimidin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 854779
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)nc(ccn1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1nccc(n1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-7-9-22-21(23-15)25-11-10-24(19(14-25)8-12-26)13-18-5-6-20(27-4)17(3)16(18)2/h5-7,9,19,26H,8,10-14H2,1-4H3
• InChIKey: VKRDICBJFZKGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methylpyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methylpyrimidin-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(4-methyl-2-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61799324
• LogD (pH = 7.4): 2.3353076
• Log P: 2.8383245
• 摩尔折射率: 109.7246 cm^3
• 极化性: 41.387753 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: 3.28
• LOG S: -3.69
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6