1-(2-phenoxyethyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 315913
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-21(19-9-5-4-8-18(19)20-22-16-23-24-20)26-12-10-25(11-13-26)14-15-28-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,22,23,24)
• InChIKey: CMLOEELLEPDVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-(2-phenoxyethyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.826599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4332592
• LogD (pH = 7.4): 2.546715
• Log P: 2.6378772
• 摩尔折射率: 119.8047 cm^3
• 极化性: 41.48344 Å^3
• 极化表面积: 74.35 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: 1.11
• LOG S: -2.9
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6