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

• ChemBase编号: 329674
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CCc2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-2-22-17(19-20-18(22)23)14-16-9-12-21(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,23)
• InChIKey: PIHXFPNXFSSJJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66240877
• LogD (pH = 7.4): 0.66187096
• Log P: 2.494838
• 摩尔折射率: 92.4799 cm^3
• 极化性: 35.490437 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.83
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6