2-{1-[(4-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 865152
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(CN(Cc2ncccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O/c1-17-5-7-18(8-6-17)14-23-12-11-22(16-20(23)9-13-24)15-19-4-2-3-10-21-19/h2-8,10,20,24H,9,11-16H2,1H3
• InChIKey: QTAQJQYXYYQCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(2-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2703616
• LogD (pH = 7.4): 1.5109493
• Log P: 2.293081
• 摩尔折射率: 98.4534 cm^3
• 极化性: 38.487988 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.41
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6