1-(4-fluorophenyl)-4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 717311
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-23-17(12-25)21-22-19(23)14-3-2-10-24(11-14)18(27)9-8-16(26)13-4-6-15(20)7-5-13/h4-7,14,25H,2-3,8-12H2,1H3
• InChIKey: MKUGOWKQWBRGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 13.746411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13807254
• LogD (pH = 7.4): 0.13811226
• Log P: 0.13811296
• 摩尔折射率: 99.4796 cm^3
• 极化性: 36.931316 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6