5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine

• ChemBase编号: 374966
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4/c1-16-8-5-6-12-19(16)20-14-22-24-21(23-20)25-13-7-11-18(15-25)17-9-3-2-4-10-17/h2-6,8-10,12,14,18H,7,11,13,15H2,1H3
• InChIKey: GZNKFDLFHQDAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine
• IUPAC传统名: 5-(2-methylphenyl)-3-(3-phenylpiperidin-1-yl)-1,2,4-triazine
• 别名: 5-(2-methylphenyl)-3-(3-phenyl-1-piperidinyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7523346
• LogD (pH = 7.4): 4.7524343
• Log P: 4.752435
• 摩尔折射率: 103.4742 cm^3
• 极化性: 39.57314 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -6.02
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3