2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxypyrimidin-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 621912
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc(ccn1)OC)N1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1nccc(n1)OC
• InChI: InChI=1S/C20H28N4O3/c1-15-12-16(4-5-18(15)26-2)13-23-9-10-24(14-17(23)7-11-25)20-21-8-6-19(22-20)27-3/h4-6,8,12,17,25H,7,9-11,13-14H2,1-3H3
• InChIKey: QVZHNUSVBLXIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921721
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.72766656
• LogD (pH = 7.4): 2.327089
• Log P: 2.630319
• 摩尔折射率: 106.8686 cm^3
• 极化性: 40.385338 Å^3

Provided by Chembridge

• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.62