3-butyl-4-[(4-fluorophenyl)methanesulfonyl]-1-methylpiperazin-2-one

• ChemBase编号: 753225
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)Cc1ccc(F)cc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O3S/c1-3-4-5-15-16(20)18(2)10-11-19(15)23(21,22)12-13-6-8-14(17)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: UUSMWAMYDUIFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(4-fluorophenyl)methanesulfonyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(4-fluorophenyl)methanesulfonyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4-fluorobenzyl)sulfonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.663374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8587587
• LogD (pH = 7.4): 1.8587587
• Log P: 1.8587587
• 摩尔折射率: 86.7642 cm^3
• 极化性: 34.254974 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5