N3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 734039
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)N)CCC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCN(C1)C(=O)N)F
• InChI: InChI=1S/C19H25FN4O2/c1-3-16-11(2)15-8-14(20)7-13(17(15)23-16)9-22-18(25)12-5-4-6-24(10-12)19(21)26/h7-8,12,23H,3-6,9-10H2,1-2H3,(H2,21,26)(H,22,25)
• InChIKey: PPNQRSHIUYOERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.875412
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9307119
• LogD (pH = 7.4): 1.930712
• Log P: 1.930712
• 摩尔折射率: 98.5132 cm^3
• 极化性: 38.11361 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 1.93
• LOG S: -3.75
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3