3-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 490707
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC3(CCNC3)O)CC2)cc1)F)C
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)CC1(O)CNCC1)S(=O)(=O)C
• InChI: InChI=1S/C16H24FN3O3S/c1-24(22,23)13-2-3-15(14(17)10-13)20-8-6-19(7-9-20)12-16(21)4-5-18-11-16/h2-3,10,18,21H,4-9,11-12H2,1H3
• InChIKey: YEGAMKYWPKMGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• 别名: 3-({4-[2-fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.565256
• LogD (pH = 7.4): -3.2103448
• Log P: -0.27111512
• 摩尔折射率: 92.2296 cm^3
• 极化性: 35.955402 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -1.02
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4