N-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 631855
• 分子式: C16H22FN3O2S
• 平均质量: 339.4281832
• 单一同位素质量: 339.14167618
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H22FN3O2S/c1-19-15(10-12-9-13(17)3-4-16(12)19)11-20-7-5-14(6-8-20)18-23(2,21)22/h3-4,9-10,14,18H,5-8,11H2,1-2H3
• InChIKey: IFXMLAQAOLVXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1677691
• LogD (pH = 7.4): 0.46997046
• Log P: 0.8248469
• 摩尔折射率: 89.1044 cm^3
• 极化性: 35.94348 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.97
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3