5-(4-fluorophenyl)-3-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine

• ChemBase编号: 580310
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H26FN5O/c1-15(25-10-12-27-13-11-25)16-6-8-26(9-7-16)20-23-19(14-22-24-20)17-2-4-18(21)5-3-17/h2-5,14-16H,6-13H2,1H3
• InChIKey: XMUSWQDKACOTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-3-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(4-fluorophenyl)-3-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(4-fluorophenyl)-3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-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): 0.043245845
• LogD (pH = 7.4): 1.8169643
• Log P: 2.7180545
• 摩尔折射率: 105.7032 cm^3
• 极化性: 40.415432 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: 3.02
• LOG S: -2.87
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4