(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 645324
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C25H37N3O2/c1-18(2)15-27-16-21(13-22(17-27)25(30)28-11-4-3-5-12-28)24(29)26-23-10-9-19-7-6-8-20(19)14-23/h9-10,14,18,21-22H,3-8,11-13,15-17H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: SZONJZNFKUOFCY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52331173
• LogD (pH = 7.4): 1.4997298
• Log P: 3.9749057
• 摩尔折射率: 122.9622 cm^3
• 极化性: 46.90853 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.56
• LOG S: -4.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4