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

• ChemBase编号: 697999
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: [C@H]1(C(=O)NCc2c(OC)cccc2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)CC(C)C
• InChI: InChI=1S/C28H38N2O3/c1-20(2)16-30-17-21(19-33-26-12-11-22-8-6-9-23(22)14-26)13-25(18-30)28(31)29-15-24-7-4-5-10-27(24)32-3/h4-5,7,10-12,14,20-21,25H,6,8-9,13,15-19H2,1-3H3,(H,29,31)/t21-,25+/m0/s1
• InChIKey: LTOKLXVULLDCDP-SQJMNOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5170487
• LogD (pH = 7.4): 2.56005
• Log P: 4.958714
• 摩尔折射率: 133.1975 cm^3
• 极化性: 51.868336 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.65
• LOG S: -5.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7