4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 817807
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)nnn(c1)CC1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c21-16-8-6-15(7-9-16)18-19(27)22-10-11-26(18)20(28)17-13-25(24-23-17)12-14-4-2-1-3-5-14/h6-9,13-14,18H,1-5,10-12H2,(H,22,27)
• InChIKey: SYUZGIVOTVDKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6206791
• LogD (pH = 7.4): 2.6206775
• Log P: 2.6206791
• 摩尔折射率: 112.972 cm^3
• 极化性: 38.358192 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4