1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 528327
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H24FN5O3/c24-18-5-3-4-17(12-18)13-27-8-10-28(11-9-27)23(30)20-15-29(26-25-20)14-19-16-31-21-6-1-2-7-22(21)32-19/h1-7,12,15,19H,8-11,13-14,16H2
• InChIKey: ZBZGBYSNXGATFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1801577
• LogD (pH = 7.4): 2.776343
• Log P: 2.7929878
• 摩尔折射率: 127.4139 cm^3
• 极化性: 44.077824 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.63
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5