5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 559974
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H22ClN5O/c22-18-8-6-17(7-9-18)20-16-23-25-21(24-20)27-12-10-26(11-13-27)14-15-28-19-4-2-1-3-5-19/h1-9,16H,10-15H2
• InChIKey: UKXBPRRJNZDLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1722794
• LogD (pH = 7.4): 3.7245755
• Log P: 3.985085
• 摩尔折射率: 113.1315 cm^3
• 极化性: 43.733486 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 3.73
• LOG S: -4.1
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6