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

• ChemBase编号: 509709
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-25-11-12-3-2-8-24(10-12)16-22-15(9-21-23-16)13-4-6-14(7-5-13)17(18,19)20/h4-7,9,12H,2-3,8,10-11H2,1H3
• InChIKey: GURAKKAETPROJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-[3-(methoxymethyl)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-[3-(methoxymethyl)-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): 3.230964
• LogD (pH = 7.4): 3.231062
• Log P: 3.2310631
• 摩尔折射率: 90.8928 cm^3
• 极化性: 33.617996 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.04
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3