2-{1-[(4-methylphenyl)methyl]-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 397073
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(c2cc(c3ncon3)ccn2)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1nccc(c1)c1ncon1
• InChI: InChI=1S/C21H25N5O2/c1-16-2-4-17(5-3-16)13-25-9-10-26(14-19(25)7-11-27)20-12-18(6-8-22-20)21-23-15-28-24-21/h2-6,8,12,15,19,27H,7,9-11,13-14H2,1H3
• InChIKey: SFTCTUSAEFYKIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74913424
• LogD (pH = 7.4): 2.5222757
• Log P: 3.2089357
• 摩尔折射率: 121.2022 cm^3
• 极化性: 41.622807 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.74
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6