1-acetyl-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 511021
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CCN(C(=O)C)CC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCN(CC1)C(=O)C)F
• InChI: InChI=1S/C20H26FN3O2/c1-4-18-12(2)17-10-16(21)9-15(19(17)23-18)11-22-20(26)14-5-7-24(8-6-14)13(3)25/h9-10,14,23H,4-8,11H2,1-3H3,(H,22,26)
• InChIKey: RCTKEVUUZUOPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1083498
• LogD (pH = 7.4): 2.10835
• Log P: 2.10835
• 摩尔折射率: 99.9905 cm^3
• 极化性: 38.80823 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3