1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 352569
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O2/c1-16-13-26(20-5-3-4-6-21(20)30-2)11-12-28(16)22(29)19-15-27(25-24-19)14-17-7-9-18(23)10-8-17/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: USIDENWBORGOBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5680332
• LogD (pH = 7.4): 3.5683868
• Log P: 3.5683913
• 摩尔折射率: 124.0778 cm^3
• 极化性: 41.880733 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -5.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4