1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 411047
• 分子式: C16H19FN4O2S
• 平均质量: 350.4110632
• 单一同位素质量: 350.12127509
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H19FN4O2S/c1-11-18-16(20-19-11)24-10-15(22)21-8-6-14(7-9-21)23-13-4-2-12(17)3-5-13/h2-5,14H,6-10H2,1H3,(H,18,19,20)
• InChIKey: CWUIICQGTNBZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-(4-fluorophenoxy)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1324673
• LogD (pH = 7.4): 2.0841064
• Log P: 2.1331353
• 摩尔折射率: 91.8245 cm^3
• 极化性: 34.46477 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5