1-{[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 327083
• 分子式: C19H26ClN5O3
• 平均质量: 407.89444
• 单一同位素质量: 407.1724174
• SMILES: c1(C(=O)N2CCN(Cc3cc(c(c(c3)OC)OC(CC)C)Cl)CC2)nc[nH]n1
• Canonical SMILES: CCC(Oc1c(Cl)cc(cc1OC)CN1CCN(CC1)C(=O)c1nc[nH]n1)C
• InChI: InChI=1S/C19H26ClN5O3/c1-4-13(2)28-17-15(20)9-14(10-16(17)27-3)11-24-5-7-25(8-6-24)19(26)18-21-12-22-23-18/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,22,23)
• InChIKey: FPXHYYJXWYRVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[3-chloro-5-methoxy-4-(sec-butoxy)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(4-sec-butoxy-3-chloro-5-methoxybenzyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3167112
• LogD (pH = 7.4): 2.470921
• Log P: 2.533628
• 摩尔折射率: 109.5375 cm^3
• 极化性: 41.21334 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: 2.64
• LOG S: -4.43
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7