1-(ethanesulfonyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine

• ChemBase编号: 341601
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N1CCN(CC2(c3cc(F)ccc3)COCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)CC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-2-24(21,22)20-9-7-19(8-10-20)13-17(6-11-23-14-17)15-4-3-5-16(18)12-15/h3-5,12H,2,6-11,13-14H2,1H3
• InChIKey: XNVOUHDYYKWMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine
• IUPAC传统名: 1-(ethanesulfonyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine
• 别名: 1-(ethylsulfonyl)-4-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1138725
• LogD (pH = 7.4): 1.0153303
• Log P: 1.0558518
• 摩尔折射率: 92.0308 cm^3
• 极化性: 36.281837 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4