3-(3-methoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 546863
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-24-13-3-2-8-23(10-13)15-21-14(9-20-22-15)11-4-6-12(7-5-11)16(17,18)19/h4-7,9,13H,2-3,8,10H2,1H3
• InChIKey: ANNOKJUWHYLMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-(3-methoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-(3-methoxy-1-piperidinyl)-5-[4-(trifluoromethyl)phenyl]-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): 3.1862142
• LogD (pH = 7.4): 3.1863074
• Log P: 3.1863086
• 摩尔折射率: 85.9528 cm^3
• 极化性: 31.794468 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.47
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2