1-[4-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 461799
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H22FN5O2/c1-16(29)17-6-8-19(9-7-17)26-10-12-27(13-11-26)22(30)21-15-28(25-24-21)14-18-4-2-3-5-20(18)23/h2-9,15H,10-14H2,1H3
• InChIKey: LGVNNDLOPUOPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8670337
• LogD (pH = 7.4): 2.8671339
• Log P: 2.867135
• 摩尔折射率: 123.5986 cm^3
• 极化性: 41.26296 Å^3
• 极化表面积: 71.33 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: 1.39
• LOG S: -4.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5