N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 775731
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: c1(N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)nc(cnc1C)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H27ClN4O/c1-15-12-23-16(2)21(25-15)26-11-5-6-17(14-26)9-10-20(27)24-13-18-7-3-4-8-19(18)22/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: RSWRFCJBVVKRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.653012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.032037
• LogD (pH = 7.4): 3.032621
• Log P: 3.0326285
• Molar Refractivity: 109.2866 cm^3
• Polarizability: 41.71931 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -5.09
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6