2-(2-fluorophenyl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 749880
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN7O/c1-25-17(11-27-13-21-12-22-27)23-24-19(25)14-6-8-26(9-7-14)18(28)10-15-4-2-3-5-16(15)20/h2-5,12-14H,6-11H2,1H3
• InChIKey: JYEFJQWNEBZMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-fluorophenyl)acetyl]-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): 0.47023293
• LogD (pH = 7.4): 0.47060212
• Log P: 0.47060683
• 摩尔折射率: 115.5193 cm^3
• 极化性: 38.00331 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.4
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5