1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol

• ChemBase编号: 817143
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: C(c1ccc(c2nc(nnc2)NCCN2CC(O)CCC2)cc1)(F)(F)F
• Canonical SMILES: OC1CCCN(C1)CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)13-5-3-12(4-6-13)15-10-22-24-16(23-15)21-7-9-25-8-1-2-14(26)11-25/h3-6,10,14,26H,1-2,7-9,11H2,(H,21,23,24)
• InChIKey: ISUSZPHESTWRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol
• IUPAC传统名: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]piperidin-3-ol
• 别名: 1-[2-({5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.474394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6000145
• LogD (pH = 7.4): 1.1698135
• Log P: 1.9265609
• 摩尔折射率: 94.9859 cm^3
• 极化性: 35.07863 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.78
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5