1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 584840
• 分子式: C16H23FN2O2S
• 平均质量: 326.4294232
• 单一同位素质量: 326.14642721
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C16H23FN2O2S/c1-22-12-7-15(20)16(21)19-9-2-8-18(10-11-19)14-5-3-13(17)4-6-14/h3-6,15,20H,2,7-12H2,1H3
• InChIKey: REAICFOKFNYDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.1444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7371765
• LogD (pH = 7.4): 1.760602
• Log P: 1.7609098
• 摩尔折射率: 89.1745 cm^3
• 极化性: 33.72723 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5