N-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 822381
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C17H22FN3O3S/c1-11-14(13-4-3-5-15(18)17(13)19-11)10-16(22)21-8-6-12(7-9-21)20-25(2,23)24/h3-5,12,19-20H,6-10H2,1-2H3
• InChIKey: FPDONNPYWDMRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.523909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21749166
• LogD (pH = 7.4): 0.21746317
• Log P: 0.21749209
• 摩尔折射率: 93.8604 cm^3
• 极化性: 37.507706 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3