1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 511233
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2CCN(Cc3cc(OCC(=C)C)ccc3)CC2)nc[nH]n1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c1-14(2)12-25-16-5-3-4-15(10-16)11-22-6-8-23(9-7-22)18(24)17-19-13-20-21-17/h3-5,10,13H,1,6-9,11-12H2,2H3,(H,19,20,21)
• InChIKey: WFZBYQUNBLQWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.230981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.041181
• LogD (pH = 7.4): 1.7875041
• Log P: 1.7792251
• 摩尔折射率: 98.0228 cm^3
• 极化性: 36.50581 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6