3-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 546758
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(c(c(cc2)F)OC)F)CCC1)CC
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H22F2N4O3/c1-4-24-16(21-22(2)18(24)26)11-6-5-9-23(10-11)17(25)12-7-8-13(19)15(27-3)14(12)20/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: SFPIIXJRTVJDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0956364
• LogD (pH = 7.4): 2.0956364
• Log P: 2.0956364
• 摩尔折射率: 95.1176 cm^3
• 极化性: 35.248215 Å^3
• 极化表面积: 65.45 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: -0.38
• LOG S: -2.96
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4