N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 479628
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3n(ccc3cc2)C)CCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-19-9-7-14-5-6-15(10-16(14)19)17(21)18-11-13-4-3-8-20(12-13)24(2,22)23/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,18,21)
• InChIKey: QJSQDLMUZWHWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methylindole-6-carboxamide
• 别名: 1-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.984033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62089676
• LogD (pH = 7.4): 0.620897
• Log P: 0.620897
• 摩尔折射率: 94.0588 cm^3
• 极化性: 37.59922 Å^3
• 极化表面积: 71.41 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: 1.52
• LOG S: -3.05
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3