5-(3-fluorophenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 407089
• 分子式: C18H22FN5S
• 平均质量: 359.4641832
• 单一同位素质量: 359.15799495
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H22FN5S/c19-15-3-1-2-14(12-15)17-13-20-22-18(21-17)24-6-4-16(5-7-24)23-8-10-25-11-9-23/h1-3,12-13,16H,4-11H2
• InChIKey: YWVJGNJFJPYPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-fluorophenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3-fluorophenyl)-3-[4-(4-thiomorpholinyl)-1-piperidinyl]-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): -0.42506394
• LogD (pH = 7.4): 1.3319513
• Log P: 2.420538
• 摩尔折射率: 102.752 cm^3
• 极化性: 39.103714 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.85
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3