4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 381280
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)nnn(c1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O2/c20-14-8-6-13(7-9-14)17-18(26)21-10-11-24(17)19(27)16-12-25(23-22-16)15-4-2-1-3-5-15/h6-9,12,15,17H,1-5,10-11H2,(H,21,26)
• InChIKey: DLGYZEYRZPTXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.82907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3056664
• LogD (pH = 7.4): 2.305665
• Log P: 2.3056664
• 摩尔折射率: 108.2412 cm^3
• 极化性: 36.529312 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3