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

• ChemBase ID: 384284
• Molecular Formular: C19H33N3O3
• Molecular Mass: 351.48362
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-tert-butyl-2-(4-acetamidopiperidine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-tert-butyl-2-(4-acetamidopiperidine-1-carbonyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-2-{[4-(acetylamino)piperidin-1-yl]carbonyl}-N-(tert-butyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2540264
• LogD (pH = 7.4): 0.25402802
• Log P: 0.25402802
• Molar Refractivity: 97.0515 cm^3
• Polarizability: 37.91052 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -3.15
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4