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

• ChemBase编号: 784219
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC1)C/C=C/c1ccccc1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-23-18(20-21-19(23)24)15-17-10-13-22(14-11-17)12-6-9-16-7-4-3-5-8-16/h3-9,17H,2,10-15H2,1H3,(H,21,24)/b9-6+
• InChIKey: OKRWKAJJVLQVMQ-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.523957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020173872
• LogD (pH = 7.4): 1.7314669
• Log P: 2.9048324
• 摩尔折射率: 98.0435 cm^3
• 极化性: 37.245354 Å^3
• 极化表面积: 47.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.09
• 极化表面积: 53.92 Å^2