(1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide

• ChemBase ID: 337851
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCN(CC1)Cc1ncccc1C)NC(C)(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17-8-7-11-24-20(17)16-26-12-14-27(15-13-26)22(29)19-10-6-5-9-18(19)21(28)25-23(2,3)4/h7-8,11,18-19H,5-6,9-10,12-16H2,1-4H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: FSVFJRJTVUPPHQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6494815
• LogD (pH = 7.4): 2.160162
• Log P: 2.1728172
• Molar Refractivity: 115.2507 cm^3
• Polarizability: 44.984154 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.32
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5