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

• ChemBase编号: 722838
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C21H22FN5O/c1-16-13-25(19-5-3-2-4-6-19)11-12-27(16)21(28)20-15-26(24-23-20)14-17-7-9-18(22)10-8-17/h2-10,15-16H,11-14H2,1H3
• InChIKey: AUZHPQBCIDVRKJ-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}-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-methyl-4-phenylpiperazine
• 别名: 1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.720776
• LogD (pH = 7.4): 3.7259958
• Log P: 3.7260625
• 摩尔折射率: 117.6146 cm^3
• 极化性: 39.342903 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4