1-[(3-fluorophenyl)methyl]-4-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 485589
• 分子式: C22H21F4N5O
• 平均质量: 447.4286528
• 单一同位素质量: 447.1682232
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F4N5O/c23-19-6-2-4-17(12-19)13-29-7-9-30(10-8-29)21(32)20-15-31(28-27-20)14-16-3-1-5-18(11-16)22(24,25)26/h1-6,11-12,15H,7-10,13-14H2
• InChIKey: MTJRMGMUSYVAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4083934
• LogD (pH = 7.4): 4.0040708
• Log P: 4.020689
• 摩尔折射率: 123.2836 cm^3
• 极化性: 40.866386 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.63
• LOG S: -4.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5