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

• ChemBase编号: 787418
• 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)c2cc(F)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H20FN7O/c1-24-16(10-26-12-20-11-21-26)22-23-17(24)13-5-7-25(8-6-13)18(27)14-3-2-4-15(19)9-14/h2-4,9,11-13H,5-8,10H2,1H3
• InChIKey: SFUHZQRPSZTSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-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-(3-fluorobenzoyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-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): 0.49006748
• LogD (pH = 7.4): 0.49043673
• Log P: 0.49044144
• 摩尔折射率: 111.4679 cm^3
• 极化性: 35.96935 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: -0.33
• LOG S: -2.92
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4