5-fluoro-2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 505491
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H23FN2O2S/c1-12-15-8-14(18)5-6-16(15)19-17(12)10-20-7-3-4-13(9-20)11-23(2,21)22/h5-6,8,13,19H,3-4,7,9-11H2,1-2H3
• InChIKey: AMXVWDUEIZOMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 5-fluoro-3-methyl-2-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3049615
• LogD (pH = 7.4): 1.6440358
• Log P: 1.7795407
• 摩尔折射率: 91.4545 cm^3
• 极化性: 36.64359 Å^3
• 极化表面积: 53.17 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.09
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4