4-ethyl-3-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 492685
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(F)cccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN4O/c1-2-22-16(19-20-17(22)23)11-13-7-9-21(10-8-13)12-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3,(H,20,23)
• InChIKey: FIBPIOBHFADFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.520159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1343448
• LogD (pH = 7.4): 1.6381878
• Log P: 2.5630279
• 摩尔折射率: 87.9413 cm^3
• 极化性: 33.393154 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5