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

• ChemBase编号: 774651
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1(c(nnc1)SCC(=O)N1C(c2ccc(cc2)F)CCCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CSc1nncn1C
• InChI: InChI=1S/C16H19FN4OS/c1-20-11-18-19-16(20)23-10-15(22)21-9-3-2-4-14(21)12-5-7-13(17)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3
• InChIKey: MRFMCKGXWCICFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.659098
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0147107
• LogD (pH = 7.4): 2.014833
• Log P: 2.0148346
• 摩尔折射率: 90.8469 cm^3
• 极化性: 33.755756 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4