3-(2-fluorophenoxymethyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 345575
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: C(=O)(N1CC(COc2c(F)cccc2)CCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-5-1-2-6-19(17)28-13-14-4-3-9-25(12-14)21(27)23-16-7-8-18-15(10-16)11-20(26)24-18/h1-2,5-8,10,14H,3-4,9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: MJDDTIRKCWAFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-N-(2-oxo-1,3-dihydroindol-5-yl)piperidine-1-carboxamide
• 别名: 3-[(2-fluorophenoxy)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.68

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.975786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7206378
• LogD (pH = 7.4): 2.7206366
• Log P: 2.7206378
• 摩尔折射率: 105.8378 cm^3
• 极化性: 38.937073 Å^3
• 极化表面积: 70.67 Å^2