(3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 372427
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C27H36N2O2/c1-20(2)15-28-27(30)25-13-22(17-29(18-25)16-21-7-4-3-5-8-21)19-31-26-12-11-23-9-6-10-24(23)14-26/h3-5,7-8,11-12,14,20,22,25H,6,9-10,13,15-19H2,1-2H3,(H,28,30)/t22-,25+/m0/s1
• InChIKey: BEFLACXYBFMEAF-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.804163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.868879
• LogD (pH = 7.4): 3.4134734
• Log P: 5.1163855
• 摩尔折射率: 126.7343 cm^3
• 极化性: 49.367058 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.67
• LOG S: -5.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7