1-[(3-chloro-4-ethoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 358034
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: n1cnn(c1)CCN1CCN(Cc2cc(c(cc2)OCC)Cl)CC1
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H24ClN5O/c1-2-24-17-4-3-15(11-16(17)18)12-22-7-5-21(6-8-22)9-10-23-14-19-13-20-23/h3-4,11,13-14H,2,5-10,12H2,1H3
• InChIKey: AZZPZKHZCWQUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(3-chloro-4-ethoxybenzyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.013417085
• LogD (pH = 7.4): 1.6907003
• Log P: 2.1080048
• 摩尔折射率: 108.8339 cm^3
• 极化性: 37.230774 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.72
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7