5-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]quinoxaline

• ChemBase ID: 725028
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: C(=O)(c1c2nccnc2ccc1)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C16H19N3O/c1-11-5-3-6-12(2)19(11)16(20)13-7-4-8-14-15(13)18-10-9-17-14/h4,7-12H,3,5-6H2,1-2H3/t11-,12+
• InChIKey: RXMSFXSYSGODEX-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]quinoxaline
• Synonyms: 5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2805834
• LogD (pH = 7.4): 2.280587
• Log P: 2.280587
• Molar Refractivity: 77.3018 cm^3
• Polarizability: 31.066624 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.14
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1