4-{1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 686476
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-14-22-17(2)20(23-16)24-8-5-19(6-9-24)26-7-3-4-18(15-26)21(27)25-10-12-28-13-11-25/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: CYDGTNQJNKVIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-(3,6-dimethylpyrazin-2-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.2012486
• LogD (pH = 7.4): -1.90563
• Log P: 0.18087599
• Molar Refractivity: 110.0384 cm^3
• Polarizability: 42.079838 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.54
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3