(3S)-3-ethyl-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]morpholine

• ChemBase ID: 326224
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N4O3/c1-2-13-12-24-11-10-21(13)17(23)15-14(18-6-7-19-15)16(22)20-8-4-3-5-9-20/h6-7,13H,2-5,8-12H2,1H3/t13-/m0/s1
• InChIKey: BFBZPNZWJSRJJT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]morpholine
• IUPAC Traditional name: (3S)-3-ethyl-4-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]morpholine
• Synonyms: (3S)-3-ethyl-4-{[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]carbonyl}morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -1.04
• LOG S: -2.05

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47654957
• LogD (pH = 7.4): 0.47654957
• Log P: 0.47654957
• Molar Refractivity: 88.9031 cm^3
• Polarizability: 33.7737 Å^3
• Polar Surface Area: 75.63 Å^2