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

• ChemBase编号: 699945
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C28H36N2O2/c31-28(29-26-11-4-5-12-26)25-15-22(18-30(19-25)17-21-7-2-1-3-8-21)20-32-27-14-13-23-9-6-10-24(23)16-27/h1-3,7-8,13-14,16,22,25-26H,4-6,9-12,15,17-20H2,(H,29,31)/t22-,25+/m0/s1
• InChIKey: LNZAMVOPFTVFTE-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.647317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0059364
• LogD (pH = 7.4): 3.5798802
• Log P: 5.226784
• 摩尔折射率: 129.4033 cm^3
• 极化性: 50.476597 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.69
• LOG S: -5.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7