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

• ChemBase编号: 432914
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O/c1-17-2-4-18(5-3-17)15-23-12-11-22(16-20(23)8-13-24)14-19-6-9-21-10-7-19/h2-7,9-10,20,24H,8,11-16H2,1H3
• InChIKey: WPTSWTVIGHRJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(4-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): -0.528767
• LogD (pH = 7.4): 1.2552794
• Log P: 2.2116091
• 摩尔折射率: 98.9756 cm^3
• 极化性: 38.486862 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: -0.93
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6