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

• ChemBase编号: 317535
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(c2ncccn2)CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncccn1
• InChI: InChI=1S/C20H28N4O2/c1-15-16(2)19(26-3)6-5-17(15)13-23-10-11-24(14-18(23)7-12-25)20-21-8-4-9-22-20/h4-6,8-9,18,25H,7,10-14H2,1-3H3
• InChIKey: HPNPYPGHMBKNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyrimidin-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(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): 0.4956302
• LogD (pH = 7.4): 2.2096796
• Log P: 2.7069542
• 摩尔折射率: 105.1331 cm^3
• 极化性: 39.624092 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: 2.82
• LOG S: -3.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6