3-[4-(diphenylmethyl)piperazin-1-yl]-5-phenyl-1,2,4-triazine

• ChemBase编号: 380358
• 分子式: C26H25N5
• 平均质量: 407.5102
• 单一同位素质量: 407.21099583
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N5/c1-4-10-21(11-5-1)24-20-27-29-26(28-24)31-18-16-30(17-19-31)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,20,25H,16-19H2
• InChIKey: GTECPPKWQMGZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0442388
• LogD (pH = 7.4): 4.75543
• Log P: 5.245704
• 摩尔折射率: 126.6699 cm^3
• 极化性: 49.037716 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.08
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5