N-(2-methoxyethyl)-1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 582814
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1ncc(nc1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C20H31N5O3/c1-15-12-23-18(13-22-15)20(27)24-9-5-17(6-10-24)25-8-3-4-16(14-25)19(26)21-7-11-28-2/h12-13,16-17H,3-11,14H2,1-2H3,(H,21,26)
• InChIKey: OCMJAXXVJIEAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-[(5-methylpyrazin-2-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5512
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3875246
• LogD (pH = 7.4): -3.0493011
• Log P: -1.0213039
• Molar Refractivity: 106.2769 cm^3
• Polarizability: 40.928917 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -2.79
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6