3-[4-(3-methoxypropyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 587337
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-15-6-3-4-8-17(15)18-14-20-22-19(21-18)23-11-9-16(10-12-23)7-5-13-24-2/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3
• InChIKey: CARGCBXZZJPUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxypropyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[4-(3-methoxypropyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-[4-(3-methoxypropyl)-1-piperidinyl]-5-(2-methylphenyl)-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): 3.6361606
• LogD (pH = 7.4): 3.6362617
• Log P: 3.636263
• 摩尔折射率: 99.3381 cm^3
• 极化性: 38.066933 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.47
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5