(1R,2S)-N-tert-butyl-2-(4-acetamidopiperidine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 384284
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(=O)(N1CCC(NC(=O)C)CC1)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H33N3O3/c1-13(23)20-14-9-11-22(12-10-14)18(25)16-8-6-5-7-15(16)17(24)21-19(2,3)4/h14-16H,5-12H2,1-4H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: SLSSSRQHGVMMOC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-tert-butyl-2-(4-acetamidopiperidine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-tert-butyl-2-(4-acetamidopiperidine-1-carbonyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(acetylamino)piperidin-1-yl]carbonyl}-N-(tert-butyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.419493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2540264
• LogD (pH = 7.4): 0.25402802
• Log P: 0.25402802
• 摩尔折射率: 97.0515 cm^3
• 极化性: 37.91052 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4