4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 734604
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(Oc3c(F)cccc3)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C19H23FN2O3S/c1-21-26(23,24)17-8-6-15(7-9-17)14-22-12-10-16(11-13-22)25-19-5-3-2-4-18(19)20/h2-9,16,21H,10-14H2,1H3
• InChIKey: QNWWBZFQIPMTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6990143
• LogD (pH = 7.4): 2.2650368
• Log P: 2.5392625
• 摩尔折射率: 99.8559 cm^3
• 极化性: 39.2302 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5