1-(4-fluorophenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 539370
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-23-13-21-22-18(23)12-14-8-10-24(11-9-14)19(26)7-6-17(25)15-2-4-16(20)5-3-15/h2-5,13-14H,6-12H2,1H3
• InChIKey: CUQGNDVXRSPXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.017599
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86404854
• LogD (pH = 7.4): 0.86497843
• Log P: 0.8649903
• 摩尔折射率: 98.0658 cm^3
• 极化性: 36.19799 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6