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

• ChemBase编号: 442299
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2ncccc2)CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-17(6-7-20(16)27-2)14-23-10-11-24(15-18(23)8-12-25)21(26)19-5-3-4-9-22-19/h3-7,9,13,18,25H,8,10-12,14-15H2,1-2H3
• InChIKey: YEQXSHOXTPJLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5728431
• LogD (pH = 7.4): 1.7175568
• Log P: 1.7963837
• 摩尔折射率: 105.3959 cm^3
• 极化性: 40.450756 Å^3
• 极化表面积: 65.9 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: 0.87
• LOG S: -2.64
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6