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

• ChemBase编号: 708548
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H26FN5O/c21-17-6-4-5-16(13-17)14-24-9-11-25(12-10-24)20(27)19-15-26(23-22-19)18-7-2-1-3-8-18/h4-6,13,15,18H,1-3,7-12,14H2
• InChIKey: OSUWVDCFGYOLEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6050103
• LogD (pH = 7.4): 3.2010033
• Log P: 3.217638
• 摩尔折射率: 113.7115 cm^3
• 极化性: 38.62141 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4