1-(2-fluorobenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 350041
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(F)cccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)Cn1cncn1
• InChI: InChI=1S/C18H20FN7O/c1-24-16(10-26-12-20-11-21-26)22-23-17(24)13-6-8-25(9-7-13)18(27)14-4-2-3-5-15(14)19/h2-5,11-13H,6-10H2,1H3
• InChIKey: ZZQDPIZNQGIVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorobenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-fluorobenzoyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluorobenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49006757
• LogD (pH = 7.4): 0.49043673
• Log P: 0.49044144
• 摩尔折射率: 111.4679 cm^3
• 极化性: 35.970757 Å^3
• 极化表面积: 81.73 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: -0.96
• LOG S: -2.38
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4