7-fluoro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 530476
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2[nH]c3c(c2C)cccc3F)CCC1)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O3S/c1-11-13-6-3-7-14(18)16(13)20-15(11)17(22)19-9-12-5-4-8-21(10-12)25(2,23)24/h3,6-7,12,20H,4-5,8-10H2,1-2H3,(H,19,22)
• InChIKey: PKKHVRQEHFESDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-methyl-1H-indole-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.872092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.973345
• LogD (pH = 7.4): 0.9733325
• Log P: 0.9733454
• 摩尔折射率: 94.2972 cm^3
• 极化性: 37.309826 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: 2.65
• LOG S: -4.14
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3