5-(3-methoxyphenyl)-3-(4-methyl-3-phenylpiperazin-1-yl)-1,2,4-triazine

• ChemBase编号: 678611
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(N2CC(N(CC2)C)c2ccccc2)nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-25-11-12-26(15-20(25)16-7-4-3-5-8-16)21-23-19(14-22-24-21)17-9-6-10-18(13-17)27-2/h3-10,13-14,20H,11-12,15H2,1-2H3
• InChIKey: CFEARMHBDHQKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-3-(4-methyl-3-phenylpiperazin-1-yl)-1,2,4-triazine
• IUPAC传统名: 5-(3-methoxyphenyl)-3-(4-methyl-3-phenylpiperazin-1-yl)-1,2,4-triazine
• 别名: 5-(3-methoxyphenyl)-3-(4-methyl-3-phenyl-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): 1.2460802
• LogD (pH = 7.4): 2.931165
• Log P: 3.3635595
• 摩尔折射率: 108.5205 cm^3
• 极化性: 41.892128 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.28
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3