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

• ChemBase编号: 446428
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CCN(Cc3cc(c(cc3)OCC=C(C)C)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C20H27N5O3/c1-15(2)6-11-28-17-5-4-16(12-18(17)27-3)13-24-7-9-25(10-8-24)20(26)19-21-14-22-23-19/h4-6,12,14H,7-11,13H2,1-3H3,(H,21,22,23)
• InChIKey: UBNJAYBMDJUBSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.228621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4653044
• LogD (pH = 7.4): 1.9864041
• Log P: 2.0613732
• 摩尔折射率: 110.1595 cm^3
• 极化性: 40.875523 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7