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

• ChemBase编号: 357371
• 分子式: C21H20ClF2N5O
• 平均质量: 431.8662064
• 单一同位素质量: 431.13244441
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H20ClF2N5O/c22-19-11-18(24)5-4-16(19)13-29-14-20(25-26-29)21(30)28-8-6-27(7-9-28)12-15-2-1-3-17(23)10-15/h1-5,10-11,14H,6-9,12-13H2
• InChIKey: XBPSFYNEDBJQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2773037
• LogD (pH = 7.4): 3.8729696
• Log P: 3.8895872
• 摩尔折射率: 122.3311 cm^3
• 极化性: 41.36074 Å^3
• 极化表面积: 54.26 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: 3.61
• LOG S: -4.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5