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

• ChemBase编号: 558910
• 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(Cc2cc(F)ccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H23FN4O/c1-2-22-16(19-20-17(22)23)11-13-6-8-21(9-7-13)12-14-4-3-5-15(18)10-14/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,23)
• InChIKey: GPEYJJXIIDEFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26705858
• LogD (pH = 7.4): 1.4922104
• Log P: 2.5630279
• 摩尔折射率: 87.9413 cm^3
• 极化性: 33.393284 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