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

• ChemBase编号: 453779
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O/c21-17-6-8-18(9-7-17)24-10-12-25(13-11-24)20(27)19-15-26(23-22-19)14-16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2
• InChIKey: LYVOMFSFNNQQLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6983612
• LogD (pH = 7.4): 3.699286
• Log P: 3.6992977
• 摩尔折射率: 114.3282 cm^3
• 极化性: 38.249985 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: 2.69
• LOG S: -5.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4