N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-methylpiperidine-1-sulfonamide

• ChemBase编号: 758569
• 分子式: C18H26FN3O2S
• 平均质量: 367.4813432
• 单一同位素质量: 367.17297631
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)N1CCC(CC1)C)F
• InChI: InChI=1S/C18H26FN3O2S/c1-4-17-13(3)16-10-15(19)9-14(18(16)21-17)11-20-25(23,24)22-7-5-12(2)6-8-22/h9-10,12,20-21H,4-8,11H2,1-3H3
• InChIKey: TWXYEHKJDLJLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-methylpiperidine-1-sulfonamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.61653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0185487
• LogD (pH = 7.4): 3.018318
• Log P: 3.0185516
• 摩尔折射率: 98.8527 cm^3
• 极化性: 39.544437 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.77
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3