N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 340284
• Molecular Formular: C21H27ClN4O2
• Molecular Mass: 402.91768
• Monoisotopic Mass: 402.1822538
• SMILES: c1(N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)nc(cnc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1nc(C)cnc1C)Cl
• InChI: InChI=1S/C21H27ClN4O2/c1-14-12-23-15(2)21(24-14)26-10-4-5-16(13-26)6-9-20(27)25-18-11-17(22)7-8-19(18)28-3/h7-8,11-12,16H,4-6,9-10,13H2,1-3H3,(H,25,27)
• InChIKey: XIZBZXRANPVIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1674612
• LogD (pH = 7.4): 3.1680398
• Log P: 3.1680524
• Molar Refractivity: 112.6956 cm^3
• Polarizability: 42.39554 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -6.74
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5